Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6:28:33 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 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 48 28 8 2100 916 150 Max 49 29 9 2107 943 155 Sum 3517 2033 605 151477 66877 10899 bravais-lattice index = 14 lattice parameter (alat) = 13.3078 a.u. unit-cell volume = 1538.3037 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 13.307823 celldm(2)= 1.000000 celldm(3)= 0.848982 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.639470 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.639470 0.768816 0.000000 ) a(3) = ( 0.000000 0.000000 0.848982 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.831759 -0.000000 ) b(2) = ( 0.000000 1.300701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.177881 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 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 O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) Sr 10.00 87.62000 Sr( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.1802650 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.3844081 ) ( 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.1802650 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.3844081 ) ( 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2944702), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5889405), wk = 0.0156250 k( 4) = ( 0.0000000 0.3251753 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.3251753 0.2944702), wk = 0.0625000 k( 6) = ( 0.0000000 0.3251753 -0.5889405), wk = 0.0312500 k( 7) = ( 0.0000000 -0.6503506 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.6503506 0.2944702), wk = 0.0312500 k( 9) = ( 0.0000000 -0.6503506 -0.5889405), wk = 0.0156250 k( 10) = ( 0.2500000 0.2079398 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.2079398 0.2944702), wk = 0.0625000 k( 12) = ( 0.2500000 0.2079398 -0.5889405), wk = 0.0312500 k( 13) = ( 0.2500000 0.5331151 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.5331151 0.2944702), wk = 0.0625000 k( 15) = ( 0.2500000 0.5331151 -0.5889405), wk = 0.0312500 k( 16) = ( 0.2500000 -0.4424108 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.4424108 0.2944702), wk = 0.0625000 k( 18) = ( 0.2500000 -0.4424108 -0.5889405), wk = 0.0312500 k( 19) = ( 0.2500000 -0.1172355 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.1172355 0.2944702), wk = 0.0625000 k( 21) = ( 0.2500000 -0.1172355 -0.5889405), wk = 0.0312500 k( 22) = ( -0.5000000 -0.4158796 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.4158796 0.2944702), wk = 0.0312500 k( 24) = ( -0.5000000 -0.4158796 -0.5889405), wk = 0.0156250 k( 25) = ( -0.5000000 -0.0907043 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 -0.0907043 0.2944702), wk = 0.0625000 k( 27) = ( -0.5000000 -0.0907043 -0.5889405), wk = 0.0312500 k( 28) = ( -0.5000000 -1.0662302 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -1.0662302 0.2944702), wk = 0.0312500 k( 30) = ( -0.5000000 -1.0662302 -0.5889405), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 10) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 12) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 15) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 18) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 21) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 22) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.0000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.0156250 k( 25) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0625000 k( 27) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 28) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 151477 G-vectors FFT dimensions: ( 80, 80, 72) Smooth grid: 66877 G-vectors FFT dimensions: ( 60, 60, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 250, 116) NL pseudopotentials 0.60 Mb ( 125, 316) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2107) G-vector shells 0.01 Mb ( 1016) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.77 Mb ( 250, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.12 Mb ( 316, 2, 116) Arrays for rho mixing 0.78 Mb ( 6400, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 95.98477, renormalised to 96.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 64.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 total cpu time spent up to now is 28.9 secs total energy = -535.51150612 Ry Harris-Foulkes estimate = -538.58869456 Ry estimated scf accuracy < 4.00811707 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-03, avg # of iterations = 4.1 total cpu time spent up to now is 50.1 secs total energy = -535.57787112 Ry Harris-Foulkes estimate = -540.13252235 Ry estimated scf accuracy < 11.20480412 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-03, avg # of iterations = 3.5 total cpu time spent up to now is 67.3 secs total energy = -537.74505071 Ry Harris-Foulkes estimate = -537.79449488 Ry estimated scf accuracy < 0.11848762 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-04, avg # of iterations = 4.5 total cpu time spent up to now is 86.4 secs total energy = -537.77867185 Ry Harris-Foulkes estimate = -537.78213185 Ry estimated scf accuracy < 0.01245734 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-05, avg # of iterations = 3.5 total cpu time spent up to now is 101.5 secs total energy = -537.78072328 Ry Harris-Foulkes estimate = -537.78083553 Ry estimated scf accuracy < 0.00031085 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-07, avg # of iterations = 5.7 total cpu time spent up to now is 125.8 secs total energy = -537.78089600 Ry Harris-Foulkes estimate = -537.78093151 Ry estimated scf accuracy < 0.00008765 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-08, avg # of iterations = 2.0 total cpu time spent up to now is 138.3 secs total energy = -537.78090811 Ry Harris-Foulkes estimate = -537.78091015 Ry estimated scf accuracy < 0.00000487 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-09, avg # of iterations = 3.9 total cpu time spent up to now is 157.3 secs total energy = -537.78091033 Ry Harris-Foulkes estimate = -537.78091169 Ry estimated scf accuracy < 0.00000377 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-09, avg # of iterations = 1.3 total cpu time spent up to now is 168.4 secs total energy = -537.78091083 Ry Harris-Foulkes estimate = -537.78091090 Ry estimated scf accuracy < 0.00000023 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-10, avg # of iterations = 4.0 total cpu time spent up to now is 188.3 secs total energy = -537.78091105 Ry Harris-Foulkes estimate = -537.78091112 Ry estimated scf accuracy < 0.00000031 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-10, avg # of iterations = 1.0 total cpu time spent up to now is 199.4 secs total energy = -537.78091102 Ry Harris-Foulkes estimate = -537.78091106 Ry estimated scf accuracy < 0.00000009 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-11, avg # of iterations = 3.4 total cpu time spent up to now is 215.8 secs total energy = -537.78091106 Ry Harris-Foulkes estimate = -537.78091107 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-11, avg # of iterations = 1.1 total cpu time spent up to now is 226.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8403 PWs) bands (ev): -28.0850 -28.0850 -28.0663 -28.0663 -17.6466 -17.6466 -17.5262 -17.5262 -17.4508 -17.4508 -17.4065 -17.4065 -14.4137 -14.4137 -14.3956 -14.3956 -14.2976 -14.2976 -14.2694 -14.2694 -10.9060 -10.9060 -10.8751 -10.8751 -9.8675 -9.8675 -9.7956 -9.7956 -9.7579 -9.7579 -9.7191 -9.7191 -7.9305 -7.9305 -7.8761 -7.8761 -7.8362 -7.8362 -7.3073 -7.3073 -2.1848 -2.1848 -2.1148 -2.1148 -2.0246 -2.0246 -2.0120 -2.0120 -1.9831 -1.9831 -1.6568 -1.6568 -1.6454 -1.6454 -1.2688 -1.2688 -1.0702 -1.0702 -0.9743 -0.9743 -0.8486 -0.8486 -0.7052 -0.7052 1.5776 1.5776 1.8042 1.8042 2.0451 2.0451 2.2151 2.2151 2.5452 2.5452 2.6478 2.6478 2.7679 2.7679 2.7779 2.7779 2.8203 2.8203 2.8992 2.8992 3.0292 3.0292 3.0704 3.0704 4.7803 4.7803 5.0442 5.0442 5.0570 5.0570 5.3521 5.3521 8.2360 8.2360 8.4756 8.4756 8.5828 8.5828 9.0582 9.0582 9.0898 9.0898 9.3376 9.3376 9.4779 9.4779 10.2066 10.2066 10.6410 10.6410 11.7686 11.7686 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2945 ( 8369 PWs) bands (ev): -28.0822 -28.0822 -28.0690 -28.0690 -17.6253 -17.6253 -17.5076 -17.5076 -17.4878 -17.4878 -17.4228 -17.4228 -14.3874 -14.3874 -14.3647 -14.3647 -14.2941 -14.2941 -14.2889 -14.2889 -10.9238 -10.9238 -10.8924 -10.8924 -9.8971 -9.8971 -9.8385 -9.8385 -9.7628 -9.7628 -9.7534 -9.7534 -7.8353 -7.8353 -7.7959 -7.7959 -7.7593 -7.7593 -7.3949 -7.3949 -2.2106 -2.2106 -2.1780 -2.1780 -2.0727 -2.0727 -2.0222 -2.0222 -1.9670 -1.9670 -1.9479 -1.9479 -1.5724 -1.5724 -1.1074 -1.1074 -0.9368 -0.9368 -0.9149 -0.9149 -0.8067 -0.8067 -0.7412 -0.7412 1.6862 1.6862 1.8512 1.8512 2.1154 2.1154 2.2317 2.2317 2.5137 2.5137 2.6119 2.6119 2.6822 2.6822 2.7636 2.7636 2.8136 2.8136 2.8222 2.8222 2.9715 2.9715 3.0237 3.0237 4.7555 4.7555 4.9229 4.9229 5.1527 5.1527 5.3604 5.3604 8.4731 8.4731 8.4902 8.4902 8.7266 8.7266 9.1028 9.1028 9.1395 9.1395 9.1795 9.1795 9.3622 9.3622 9.9614 9.9614 10.8138 10.8138 11.7397 11.7397 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5889 ( 8380 PWs) bands (ev): -28.0755 -28.0755 -28.0755 -28.0755 -17.5642 -17.5642 -17.5642 -17.5642 -17.4641 -17.4641 -17.4641 -17.4641 -14.3451 -14.3451 -14.3451 -14.3451 -14.3014 -14.3014 -14.3014 -14.3014 -10.9273 -10.9273 -10.9273 -10.9273 -9.9126 -9.9126 -9.9126 -9.9126 -9.7631 -9.7631 -9.7631 -9.7631 -7.7176 -7.7176 -7.7176 -7.7176 -7.5970 -7.5970 -7.5970 -7.5970 -2.2268 -2.2268 -2.2268 -2.2268 -2.1488 -2.1488 -2.1488 -2.1488 -1.9669 -1.9669 -1.9669 -1.9669 -1.3524 -1.3524 -1.3524 -1.3524 -0.7913 -0.7913 -0.7912 -0.7912 -0.7436 -0.7436 -0.7436 -0.7436 1.8206 1.8206 1.8207 1.8207 2.3512 2.3512 2.3512 2.3512 2.3785 2.3785 2.3785 2.3785 2.7283 2.7283 2.7283 2.7283 2.7645 2.7645 2.7645 2.7645 2.9474 2.9474 2.9475 2.9475 4.7567 4.7567 4.7567 4.7567 5.3136 5.3136 5.3136 5.3136 8.6679 8.6679 8.6679 8.6679 8.9270 8.9270 8.9270 8.9270 9.1059 9.1059 9.1059 9.1059 9.4973 9.4973 9.4973 9.4973 11.3338 11.3338 11.3338 11.3338 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3252-0.0000 ( 8381 PWs) bands (ev): -28.0822 -28.0822 -28.0690 -28.0690 -17.6220 -17.6220 -17.5121 -17.5121 -17.4764 -17.4764 -17.4355 -17.4355 -14.3935 -14.3935 -14.3575 -14.3575 -14.3122 -14.3122 -14.2649 -14.2649 -10.9280 -10.9280 -10.8903 -10.8903 -9.8988 -9.8988 -9.8297 -9.8297 -9.7764 -9.7764 -9.7585 -9.7585 -7.8268 -7.8268 -7.7996 -7.7996 -7.7317 -7.7317 -7.4169 -7.4169 -2.2018 -2.2018 -2.1642 -2.1642 -2.0958 -2.0958 -2.0495 -2.0495 -1.9204 -1.9204 -1.8155 -1.8155 -1.6017 -1.6017 -1.3271 -1.3271 -0.9925 -0.9925 -0.9122 -0.9122 -0.7776 -0.7776 -0.6603 -0.6603 1.8672 1.8672 1.8730 1.8730 1.9705 1.9705 2.2545 2.2545 2.5249 2.5249 2.5856 2.5856 2.6260 2.6260 2.7433 2.7433 2.8447 2.8447 2.8903 2.8903 2.9429 2.9429 2.9706 2.9706 4.9262 4.9262 4.9406 4.9406 5.1463 5.1463 5.1904 5.1904 8.3972 8.3972 8.5782 8.5782 8.8223 8.8223 8.8378 8.8378 8.9068 8.9068 9.4544 9.4544 9.6211 9.6211 9.8176 9.8176 10.9262 10.9262 11.7757 11.7757 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3252 0.2945 ( 8380 PWs) bands (ev): -28.0802 -28.0802 -28.0709 -28.0709 -17.6064 -17.6064 -17.5076 -17.5076 -17.4964 -17.4964 -17.4463 -17.4463 -14.3594 -14.3594 -14.3486 -14.3486 -14.3018 -14.3018 -14.2830 -14.2830 -10.9503 -10.9503 -10.9044 -10.9044 -9.9566 -9.9566 -9.8552 -9.8552 -9.7829 -9.7829 -9.7469 -9.7469 -7.8222 -7.8222 -7.6872 -7.6872 -7.6604 -7.6604 -7.4611 -7.4611 -2.3232 -2.3232 -2.2028 -2.2028 -2.1328 -2.1328 -1.9637 -1.9637 -1.9344 -1.9344 -1.8410 -1.8410 -1.6489 -1.6489 -1.2035 -1.2035 -0.9674 -0.9674 -0.9230 -0.9230 -0.8813 -0.8813 -0.6236 -0.6236 1.9427 1.9427 1.9513 1.9513 2.0934 2.0934 2.2231 2.2231 2.4679 2.4679 2.5333 2.5333 2.6702 2.6702 2.7207 2.7207 2.8120 2.8120 2.8957 2.8957 2.9541 2.9541 2.9911 2.9911 4.8974 4.8974 4.9771 4.9771 5.0770 5.0770 5.2115 5.2115 8.4955 8.4955 8.5627 8.5627 8.8182 8.8182 8.8722 8.8722 9.0283 9.0283 9.2969 9.2969 9.3284 9.3284 9.7915 9.7915 11.0494 11.0494 11.7015 11.7015 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3252-0.5889 ( 8384 PWs) bands (ev): -28.0754 -28.0754 -28.0754 -28.0754 -17.5635 -17.5635 -17.5594 -17.5594 -17.4744 -17.4744 -17.4699 -17.4699 -14.3310 -14.3310 -14.3248 -14.3248 -14.3043 -14.3043 -14.2968 -14.2968 -10.9657 -10.9657 -10.9288 -10.9288 -9.9956 -9.9956 -9.8991 -9.8991 -9.7839 -9.7839 -9.7332 -9.7332 -7.7336 -7.7336 -7.6984 -7.6984 -7.5522 -7.5522 -7.5067 -7.5067 -2.3663 -2.3663 -2.3465 -2.3465 -2.0685 -2.0685 -2.0532 -2.0532 -1.8908 -1.8908 -1.8827 -1.8827 -1.3975 -1.3975 -1.3867 -1.3867 -0.9920 -0.9920 -0.9640 -0.9640 -0.7249 -0.7249 -0.6999 -0.6999 2.0002 2.0002 2.0087 2.0087 2.2190 2.2190 2.2523 2.2523 2.4440 2.4440 2.4536 2.4536 2.6890 2.6890 2.7510 2.7510 2.8185 2.8185 2.8917 2.8917 2.9454 2.9454 2.9560 2.9560 4.8655 4.8655 4.8795 4.8795 5.1570 5.1570 5.2076 5.2076 8.4876 8.4876 8.7774 8.7774 8.8386 8.8386 8.8701 8.8701 9.0448 9.0448 9.0799 9.0799 9.2573 9.2573 9.6064 9.6064 11.3337 11.3337 11.4122 11.4122 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6504 0.0000 ( 8358 PWs) bands (ev): -28.0755 -28.0755 -28.0755 -28.0755 -17.5504 -17.5504 -17.5504 -17.5504 -17.4805 -17.4805 -17.4805 -17.4805 -14.3514 -14.3514 -14.3514 -14.3514 -14.2879 -14.2879 -14.2879 -14.2879 -10.9306 -10.9306 -10.9306 -10.9306 -9.9159 -9.9159 -9.9159 -9.9159 -9.7687 -9.7687 -9.7687 -9.7687 -7.6923 -7.6923 -7.6923 -7.6923 -7.6125 -7.6125 -7.6125 -7.6125 -2.2042 -2.2042 -2.2042 -2.2042 -2.1446 -2.1446 -2.1446 -2.1446 -1.8624 -1.8624 -1.8624 -1.8624 -1.5036 -1.5036 -1.5036 -1.5036 -0.9659 -0.9659 -0.9659 -0.9659 -0.5806 -0.5806 -0.5806 -0.5806 1.9199 1.9199 1.9199 1.9199 2.3241 2.3241 2.3241 2.3241 2.3492 2.3492 2.3492 2.3492 2.6701 2.6701 2.6701 2.6701 2.7778 2.7778 2.7778 2.7778 2.9441 2.9441 2.9441 2.9441 4.9076 4.9076 4.9076 4.9076 5.1847 5.1847 5.1847 5.1847 8.6779 8.6779 8.6779 8.6779 8.8274 8.8274 8.8274 8.8274 9.2181 9.2181 9.2181 9.2181 9.4776 9.4776 9.4776 9.4776 11.4779 11.4779 11.4779 11.4779 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6504 0.2945 ( 8368 PWs) bands (ev): -28.0754 -28.0754 -28.0754 -28.0754 -17.5528 -17.5528 -17.5527 -17.5527 -17.4823 -17.4823 -17.4823 -17.4823 -14.3305 -14.3305 -14.3296 -14.3296 -14.2952 -14.2952 -14.2939 -14.2939 -10.9647 -10.9647 -10.9343 -10.9343 -9.9944 -9.9944 -9.9076 -9.9076 -9.7834 -9.7834 -9.7330 -9.7330 -7.7301 -7.7301 -7.7201 -7.7201 -7.5258 -7.5258 -7.5052 -7.5052 -2.3614 -2.3614 -2.3607 -2.3607 -2.0376 -2.0376 -2.0238 -2.0238 -1.8316 -1.8316 -1.8217 -1.8217 -1.5001 -1.5001 -1.4992 -1.4992 -1.0119 -1.0119 -1.0089 -1.0089 -0.6739 -0.6739 -0.6732 -0.6732 2.0312 2.0312 2.0338 2.0338 2.2225 2.2225 2.2273 2.2273 2.4354 2.4354 2.4441 2.4441 2.7112 2.7112 2.7148 2.7148 2.8457 2.8457 2.8460 2.8460 2.9570 2.9570 2.9597 2.9597 4.9471 4.9471 4.9493 4.9493 5.1195 5.1195 5.1217 5.1217 8.5995 8.5995 8.6002 8.6002 8.8953 8.8953 8.9053 8.9053 8.9958 8.9958 9.0064 9.0064 9.4691 9.4691 9.4724 9.4724 11.4610 11.4610 11.4618 11.4618 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6504-0.5889 ( 8348 PWs) bands (ev): -28.0753 -28.0753 -28.0753 -28.0753 -17.5556 -17.5556 -17.5556 -17.5556 -17.4836 -17.4836 -17.4836 -17.4836 -14.3140 -14.3140 -14.3140 -14.3140 -14.2957 -14.2957 -14.2957 -14.2957 -10.9703 -10.9703 -10.9703 -10.9703 -9.9903 -9.9903 -9.9903 -9.9903 -9.7403 -9.7403 -9.7403 -9.7403 -7.7387 -7.7387 -7.7387 -7.7387 -7.4386 -7.4386 -7.4386 -7.4386 -2.4761 -2.4761 -2.4761 -2.4761 -1.9090 -1.9090 -1.9090 -1.9090 -1.7151 -1.7151 -1.7151 -1.7151 -1.6723 -1.6723 -1.6723 -1.6723 -0.9180 -0.9180 -0.9180 -0.9180 -0.8457 -0.8457 -0.8457 -0.8457 2.1261 2.1261 2.1261 2.1261 2.1444 2.1444 2.1444 2.1444 2.5386 2.5386 2.5386 2.5386 2.7628 2.7628 2.7628 2.7628 2.9164 2.9164 2.9164 2.9164 2.9576 2.9576 2.9576 2.9576 4.9450 4.9450 4.9450 4.9450 5.0923 5.0923 5.0923 5.0923 8.5674 8.5674 8.5674 8.5674 8.7783 8.7783 8.7783 8.7783 9.0019 9.0019 9.0019 9.0019 9.4016 9.4016 9.4016 9.4016 11.4125 11.4125 11.4125 11.4125 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2079-0.0000 ( 8381 PWs) bands (ev): -28.0822 -28.0822 -28.0690 -28.0690 -17.6220 -17.6220 -17.5121 -17.5121 -17.4764 -17.4764 -17.4355 -17.4355 -14.3935 -14.3935 -14.3575 -14.3575 -14.3122 -14.3122 -14.2649 -14.2649 -10.9280 -10.9280 -10.8903 -10.8903 -9.8988 -9.8988 -9.8297 -9.8297 -9.7764 -9.7764 -9.7585 -9.7585 -7.8268 -7.8268 -7.7996 -7.7996 -7.7317 -7.7317 -7.4169 -7.4169 -2.2018 -2.2018 -2.1642 -2.1642 -2.0958 -2.0958 -2.0495 -2.0495 -1.9204 -1.9204 -1.8155 -1.8155 -1.6017 -1.6017 -1.3272 -1.3272 -0.9925 -0.9925 -0.9122 -0.9122 -0.7776 -0.7776 -0.6603 -0.6603 1.8672 1.8672 1.8730 1.8730 1.9705 1.9705 2.2545 2.2545 2.5249 2.5249 2.5856 2.5856 2.6260 2.6260 2.7433 2.7433 2.8448 2.8448 2.8903 2.8903 2.9429 2.9429 2.9706 2.9706 4.9262 4.9262 4.9406 4.9406 5.1463 5.1463 5.1904 5.1904 8.3972 8.3972 8.5782 8.5782 8.8223 8.8223 8.8378 8.8378 8.9068 8.9068 9.4544 9.4544 9.6211 9.6211 9.8176 9.8176 10.9262 10.9262 11.7756 11.7756 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2079 0.2945 ( 8380 PWs) bands (ev): -28.0802 -28.0802 -28.0709 -28.0709 -17.6064 -17.6064 -17.5076 -17.5076 -17.4964 -17.4964 -17.4463 -17.4463 -14.3594 -14.3594 -14.3486 -14.3486 -14.3018 -14.3018 -14.2830 -14.2830 -10.9503 -10.9503 -10.9044 -10.9044 -9.9566 -9.9566 -9.8552 -9.8552 -9.7829 -9.7829 -9.7469 -9.7469 -7.8222 -7.8222 -7.6872 -7.6872 -7.6604 -7.6604 -7.4611 -7.4611 -2.3232 -2.3232 -2.2028 -2.2028 -2.1328 -2.1328 -1.9637 -1.9637 -1.9344 -1.9344 -1.8410 -1.8410 -1.6489 -1.6489 -1.2035 -1.2035 -0.9674 -0.9674 -0.9230 -0.9230 -0.8813 -0.8813 -0.6236 -0.6236 1.9427 1.9427 1.9513 1.9513 2.0934 2.0934 2.2231 2.2231 2.4679 2.4679 2.5333 2.5333 2.6702 2.6702 2.7207 2.7207 2.8120 2.8120 2.8957 2.8957 2.9541 2.9541 2.9911 2.9911 4.8974 4.8974 4.9772 4.9772 5.0770 5.0770 5.2115 5.2115 8.4955 8.4955 8.5627 8.5627 8.8182 8.8182 8.8722 8.8722 9.0283 9.0283 9.2969 9.2969 9.3284 9.3284 9.7915 9.7915 11.0494 11.0494 11.7015 11.7015 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2079-0.5889 ( 8384 PWs) bands (ev): -28.0754 -28.0754 -28.0754 -28.0754 -17.5635 -17.5635 -17.5594 -17.5594 -17.4744 -17.4744 -17.4699 -17.4699 -14.3310 -14.3310 -14.3248 -14.3248 -14.3043 -14.3043 -14.2968 -14.2968 -10.9657 -10.9657 -10.9288 -10.9288 -9.9956 -9.9956 -9.8991 -9.8991 -9.7839 -9.7839 -9.7332 -9.7332 -7.7336 -7.7336 -7.6984 -7.6984 -7.5522 -7.5522 -7.5067 -7.5067 -2.3663 -2.3663 -2.3465 -2.3465 -2.0685 -2.0685 -2.0532 -2.0532 -1.8908 -1.8908 -1.8827 -1.8827 -1.3975 -1.3975 -1.3867 -1.3867 -0.9920 -0.9920 -0.9640 -0.9640 -0.7249 -0.7249 -0.6999 -0.6999 2.0002 2.0002 2.0087 2.0087 2.2190 2.2190 2.2523 2.2523 2.4440 2.4440 2.4536 2.4536 2.6890 2.6890 2.7511 2.7511 2.8185 2.8185 2.8917 2.8917 2.9455 2.9455 2.9560 2.9560 4.8655 4.8655 4.8795 4.8795 5.1570 5.1570 5.2076 5.2076 8.4876 8.4876 8.7774 8.7774 8.8386 8.8386 8.8701 8.8701 9.0448 9.0448 9.0799 9.0799 9.2573 9.2573 9.6064 9.6064 11.3337 11.3337 11.4122 11.4122 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5331-0.0000 ( 8354 PWs) bands (ev): -28.0755 -28.0755 -28.0755 -28.0755 -17.5644 -17.5644 -17.5191 -17.5191 -17.5127 -17.5127 -17.4658 -17.4658 -14.3564 -14.3564 -14.3452 -14.3452 -14.2947 -14.2947 -14.2822 -14.2822 -10.9330 -10.9330 -10.9282 -10.9282 -9.9208 -9.9208 -9.9110 -9.9110 -9.7704 -9.7704 -9.7669 -9.7669 -7.7061 -7.7061 -7.6740 -7.6740 -7.6297 -7.6297 -7.5998 -7.5998 -2.2145 -2.2145 -2.1930 -2.1930 -2.1723 -2.1723 -2.0426 -2.0426 -2.0316 -2.0316 -1.7434 -1.7434 -1.5749 -1.5749 -1.4576 -1.4576 -0.9669 -0.9669 -0.9630 -0.9630 -0.5977 -0.5977 -0.5646 -0.5646 1.9131 1.9131 1.9231 1.9231 2.2886 2.2886 2.3129 2.3129 2.3416 2.3416 2.4176 2.4176 2.6154 2.6154 2.7282 2.7282 2.7763 2.7763 2.7941 2.7941 2.8626 2.8626 2.9987 2.9987 4.8450 4.8450 4.9719 4.9719 5.1666 5.1666 5.1983 5.1983 8.5679 8.5679 8.8133 8.8133 8.8720 8.8720 8.9347 8.9347 9.0562 9.0562 9.1569 9.1569 9.3555 9.3555 9.6439 9.6439 11.3525 11.3525 11.6668 11.6668 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5331 0.2945 ( 8391 PWs) bands (ev): -28.0754 -28.0754 -28.0754 -28.0754 -17.5647 -17.5647 -17.5329 -17.5329 -17.5029 -17.5029 -17.4697 -17.4697 -14.3334 -14.3334 -14.3257 -14.3257 -14.2995 -14.2995 -14.2905 -14.2905 -10.9648 -10.9648 -10.9342 -10.9342 -9.9945 -9.9945 -9.9075 -9.9075 -9.7834 -9.7834 -9.7330 -9.7330 -7.7486 -7.7486 -7.6956 -7.6956 -7.5437 -7.5437 -7.4932 -7.4932 -2.3761 -2.3761 -2.3447 -2.3447 -2.0573 -2.0573 -1.9553 -1.9553 -1.9388 -1.9388 -1.7574 -1.7574 -1.5444 -1.5444 -1.4609 -1.4609 -1.0201 -1.0201 -0.9991 -0.9991 -0.6951 -0.6951 -0.6548 -0.6548 2.0153 2.0153 2.0550 2.0550 2.2075 2.2075 2.2181 2.2181 2.4408 2.4408 2.4657 2.4657 2.6741 2.6741 2.7355 2.7355 2.8473 2.8473 2.8744 2.8744 2.9077 2.9077 2.9890 2.9890 4.8997 4.8997 5.0010 5.0010 5.1128 5.1128 5.1215 5.1215 8.4809 8.4809 8.8066 8.8066 8.8944 8.8944 8.9389 8.9389 8.9451 8.9451 9.0577 9.0577 9.1757 9.1757 9.6415 9.6415 11.3713 11.3713 11.6130 11.6130 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5331-0.5889 ( 8370 PWs) bands (ev): -28.0753 -28.0753 -28.0753 -28.0753 -17.5556 -17.5556 -17.5556 -17.5556 -17.4836 -17.4836 -17.4836 -17.4836 -14.3141 -14.3141 -14.3138 -14.3138 -14.2958 -14.2958 -14.2956 -14.2956 -10.9711 -10.9711 -10.9696 -10.9696 -9.9915 -9.9915 -9.9892 -9.9892 -9.7408 -9.7408 -9.7400 -9.7400 -7.7384 -7.7384 -7.7384 -7.7384 -7.4398 -7.4398 -7.4379 -7.4379 -2.4767 -2.4767 -2.4755 -2.4755 -1.9141 -1.9141 -1.9031 -1.9031 -1.7222 -1.7222 -1.7084 -1.7084 -1.6857 -1.6857 -1.6598 -1.6598 -0.9114 -0.9114 -0.8932 -0.8932 -0.8667 -0.8667 -0.8553 -0.8553 2.1248 2.1248 2.1249 2.1249 2.1441 2.1441 2.1446 2.1446 2.5365 2.5365 2.5371 2.5371 2.7582 2.7582 2.7586 2.7586 2.9377 2.9377 2.9392 2.9392 2.9437 2.9437 2.9440 2.9440 4.9439 4.9439 4.9447 4.9447 5.0915 5.0915 5.0931 5.0931 8.5498 8.5498 8.5537 8.5537 8.8410 8.8410 8.8440 8.8440 8.9394 8.9394 8.9481 8.9481 9.4015 9.4015 9.4148 9.4148 11.4482 11.4482 11.4526 11.4526 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4424 0.0000 ( 8372 PWs) bands (ev): -28.0821 -28.0821 -28.0690 -28.0690 -17.5974 -17.5974 -17.5385 -17.5385 -17.4839 -17.4839 -17.4279 -17.4279 -14.3747 -14.3747 -14.3619 -14.3619 -14.3045 -14.3045 -14.2872 -14.2872 -10.9244 -10.9244 -10.8913 -10.8913 -9.8915 -9.8915 -9.8328 -9.8328 -9.7738 -9.7738 -9.7577 -9.7577 -7.8089 -7.8089 -7.7406 -7.7406 -7.7254 -7.7254 -7.5192 -7.5192 -2.1821 -2.1821 -2.1199 -2.1199 -2.1101 -2.1101 -2.0554 -2.0554 -1.8717 -1.8717 -1.7813 -1.7813 -1.6174 -1.6174 -1.4439 -1.4439 -0.9756 -0.9756 -0.8696 -0.8696 -0.7899 -0.7899 -0.6701 -0.6701 1.7413 1.7413 1.7806 1.7806 2.0797 2.0797 2.2806 2.2806 2.5148 2.5148 2.5494 2.5494 2.5572 2.5572 2.7661 2.7661 2.8288 2.8288 2.9205 2.9205 2.9477 2.9477 3.0749 3.0749 4.8939 4.8939 4.9216 4.9216 5.1548 5.1548 5.2533 5.2533 8.1309 8.1309 8.7311 8.7311 8.9384 8.9384 9.0024 9.0024 9.0972 9.0972 9.2945 9.2945 9.4842 9.4842 9.6736 9.6736 11.4866 11.4866 11.7926 11.7926 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4424 0.2945 ( 8363 PWs) bands (ev): -28.0801 -28.0801 -28.0709 -28.0709 -17.5781 -17.5781 -17.5313 -17.5313 -17.5008 -17.5008 -17.4485 -17.4485 -14.3606 -14.3606 -14.3385 -14.3385 -14.3047 -14.3047 -14.2888 -14.2888 -10.9471 -10.9471 -10.9038 -10.9038 -9.9499 -9.9499 -9.8530 -9.8530 -9.7814 -9.7814 -9.7454 -9.7454 -7.8075 -7.8075 -7.6975 -7.6975 -7.6225 -7.6225 -7.5283 -7.5283 -2.2670 -2.2670 -2.2205 -2.2205 -2.1024 -2.1024 -2.0134 -2.0134 -1.8870 -1.8870 -1.8124 -1.8124 -1.6336 -1.6336 -1.2937 -1.2937 -0.9692 -0.9692 -0.9072 -0.9072 -0.8777 -0.8777 -0.6545 -0.6545 1.8564 1.8564 1.9864 1.9864 2.1016 2.1016 2.2379 2.2379 2.4343 2.4343 2.5284 2.5284 2.5673 2.5673 2.7000 2.7000 2.8151 2.8151 2.9645 2.9645 2.9860 2.9860 3.0382 3.0382 4.9436 4.9436 4.9560 4.9560 5.1133 5.1133 5.1882 5.1882 8.3273 8.3273 8.5802 8.5802 8.8603 8.8603 9.0358 9.0358 9.1641 9.1641 9.1826 9.1826 9.2717 9.2717 9.7469 9.7469 11.4835 11.4835 11.7553 11.7553 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4424-0.5889 ( 8360 PWs) bands (ev): -28.0754 -28.0754 -28.0754 -28.0754 -17.5436 -17.5436 -17.5352 -17.5352 -17.4997 -17.4997 -17.4909 -17.4909 -14.3415 -14.3415 -14.3386 -14.3386 -14.2905 -14.2905 -14.2858 -14.2858 -10.9623 -10.9623 -10.9274 -10.9274 -9.9873 -9.9873 -9.8973 -9.8973 -9.7792 -9.7792 -9.7319 -9.7319 -7.7495 -7.7495 -7.7209 -7.7209 -7.5437 -7.5437 -7.5070 -7.5070 -2.3534 -2.3534 -2.3319 -2.3319 -2.0304 -2.0304 -1.9904 -1.9904 -1.9098 -1.9098 -1.8742 -1.8742 -1.4279 -1.4279 -1.4179 -1.4179 -1.0057 -1.0057 -0.9777 -0.9777 -0.7451 -0.7451 -0.7174 -0.7174 2.0352 2.0352 2.0378 2.0378 2.2075 2.2075 2.2147 2.2147 2.4044 2.4044 2.4389 2.4389 2.6252 2.6252 2.6335 2.6335 2.9154 2.9154 2.9466 2.9466 2.9595 2.9595 2.9714 2.9714 4.9448 4.9448 5.0041 5.0041 5.0620 5.0620 5.1574 5.1574 8.4696 8.4696 8.6971 8.6971 8.7740 8.7740 8.8137 8.8137 9.1187 9.1187 9.1549 9.1549 9.2913 9.2913 9.6757 9.6757 11.4749 11.4749 11.6980 11.6980 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1172-0.0000 ( 8402 PWs) bands (ev): -28.0850 -28.0850 -28.0663 -28.0663 -17.6354 -17.6354 -17.5387 -17.5387 -17.4486 -17.4486 -17.4088 -17.4088 -14.4141 -14.4141 -14.3910 -14.3910 -14.2872 -14.2872 -14.2849 -14.2849 -10.9040 -10.9040 -10.8743 -10.8743 -9.8629 -9.8629 -9.7942 -9.7942 -9.7570 -9.7570 -9.7191 -9.7191 -7.8775 -7.8775 -7.8702 -7.8702 -7.8372 -7.8372 -7.3860 -7.3860 -2.1698 -2.1698 -2.1207 -2.1207 -2.0276 -2.0276 -1.9887 -1.9887 -1.9430 -1.9430 -1.6868 -1.6868 -1.6058 -1.6058 -1.2403 -1.2403 -1.0899 -1.0899 -1.0422 -1.0422 -0.8149 -0.8149 -0.7388 -0.7388 1.6499 1.6499 1.6911 1.6911 1.9178 1.9178 2.3264 2.3264 2.5603 2.5603 2.5642 2.5642 2.7481 2.7481 2.7807 2.7807 2.8688 2.8688 2.9612 2.9612 3.0157 3.0157 3.0831 3.0831 4.8491 4.8491 4.9190 4.9190 5.2054 5.2054 5.2590 5.2590 7.9480 7.9480 8.6022 8.6022 8.7520 8.7520 9.0347 9.0347 9.0837 9.0837 9.4037 9.4037 9.5626 9.5626 10.0283 10.0283 11.0145 11.0145 11.8773 11.8774 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1172 0.2945 ( 8382 PWs) bands (ev): -28.0822 -28.0822 -28.0690 -28.0690 -17.6114 -17.6114 -17.5227 -17.5227 -17.4804 -17.4804 -17.4305 -17.4305 -14.3987 -14.3987 -14.3555 -14.3555 -14.3050 -14.3050 -14.2763 -14.2763 -10.9214 -10.9214 -10.8907 -10.8907 -9.8910 -9.8910 -9.8340 -9.8340 -9.7619 -9.7619 -9.7526 -9.7526 -7.8130 -7.8130 -7.7871 -7.7871 -7.7548 -7.7548 -7.4576 -7.4576 -2.1852 -2.1852 -2.1424 -2.1424 -2.0901 -2.0901 -2.0127 -2.0127 -1.9479 -1.9479 -1.9288 -1.9288 -1.5613 -1.5613 -1.1949 -1.1949 -0.9273 -0.9273 -0.9149 -0.9149 -0.7914 -0.7914 -0.7779 -0.7779 1.7883 1.7883 1.8085 1.8085 1.9972 1.9972 2.2900 2.2900 2.5078 2.5078 2.5681 2.5681 2.5892 2.5892 2.7351 2.7351 2.8046 2.8046 2.9681 2.9681 2.9739 2.9739 3.0199 3.0199 4.8386 4.8386 4.9378 4.9378 5.1707 5.1707 5.2646 5.2646 8.2608 8.2608 8.5470 8.5470 8.8221 8.8221 9.0159 9.0159 9.0906 9.0906 9.3758 9.3758 9.3986 9.3986 9.9295 9.9295 11.1400 11.1400 11.8008 11.8008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1172-0.5889 ( 8358 PWs) bands (ev): -28.0755 -28.0755 -28.0755 -28.0755 -17.5501 -17.5501 -17.5499 -17.5499 -17.4793 -17.4793 -17.4791 -17.4791 -14.3625 -14.3625 -14.3613 -14.3613 -14.2855 -14.2855 -14.2841 -14.2841 -10.9255 -10.9255 -10.9240 -10.9240 -9.9077 -9.9077 -9.9038 -9.9038 -9.7629 -9.7629 -9.7603 -9.7603 -7.7184 -7.7184 -7.7003 -7.7003 -7.6309 -7.6309 -7.6122 -7.6122 -2.2100 -2.2100 -2.2039 -2.2039 -2.1227 -2.1227 -2.1189 -2.1189 -1.9573 -1.9573 -1.9457 -1.9457 -1.4086 -1.4086 -1.4064 -1.4064 -0.8176 -0.8176 -0.8143 -0.8143 -0.7317 -0.7317 -0.7292 -0.7292 1.8860 1.8860 1.8866 1.8866 2.3130 2.3130 2.3201 2.3201 2.3427 2.3427 2.3476 2.3476 2.5929 2.5929 2.5931 2.5931 2.8726 2.8726 2.8733 2.8733 2.9530 2.9530 2.9531 2.9531 4.8497 4.8497 4.8525 4.8525 5.2390 5.2390 5.2418 5.2418 8.6020 8.6020 8.6153 8.6153 8.9428 8.9428 8.9481 8.9481 9.0469 9.0469 9.0535 9.0535 9.6255 9.6255 9.6272 9.6272 11.4880 11.4880 11.4880 11.4881 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4159 0.0000 ( 8358 PWs) bands (ev): -28.0755 -28.0755 -28.0755 -28.0755 -17.5504 -17.5504 -17.5504 -17.5504 -17.4805 -17.4805 -17.4805 -17.4805 -14.3514 -14.3514 -14.3514 -14.3514 -14.2879 -14.2879 -14.2879 -14.2879 -10.9306 -10.9306 -10.9306 -10.9306 -9.9159 -9.9159 -9.9159 -9.9159 -9.7687 -9.7687 -9.7687 -9.7687 -7.6923 -7.6923 -7.6923 -7.6923 -7.6125 -7.6125 -7.6125 -7.6125 -2.2042 -2.2042 -2.2042 -2.2042 -2.1446 -2.1446 -2.1446 -2.1446 -1.8624 -1.8624 -1.8624 -1.8624 -1.5036 -1.5036 -1.5036 -1.5036 -0.9659 -0.9659 -0.9659 -0.9659 -0.5806 -0.5806 -0.5806 -0.5806 1.9199 1.9199 1.9199 1.9199 2.3241 2.3241 2.3241 2.3241 2.3492 2.3492 2.3492 2.3492 2.6701 2.6701 2.6701 2.6701 2.7779 2.7779 2.7779 2.7779 2.9441 2.9441 2.9441 2.9441 4.9076 4.9076 4.9076 4.9076 5.1847 5.1847 5.1847 5.1847 8.6778 8.6778 8.6778 8.6778 8.8274 8.8274 8.8274 8.8274 9.2181 9.2181 9.2181 9.2181 9.4776 9.4776 9.4776 9.4776 11.4779 11.4779 11.4779 11.4779 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4159 0.2945 ( 8368 PWs) bands (ev): -28.0754 -28.0754 -28.0754 -28.0754 -17.5528 -17.5528 -17.5527 -17.5527 -17.4823 -17.4823 -17.4823 -17.4823 -14.3305 -14.3305 -14.3296 -14.3296 -14.2952 -14.2952 -14.2939 -14.2939 -10.9647 -10.9647 -10.9343 -10.9343 -9.9944 -9.9944 -9.9076 -9.9076 -9.7834 -9.7834 -9.7330 -9.7330 -7.7301 -7.7301 -7.7201 -7.7201 -7.5258 -7.5258 -7.5052 -7.5052 -2.3614 -2.3614 -2.3607 -2.3607 -2.0376 -2.0376 -2.0238 -2.0238 -1.8316 -1.8316 -1.8217 -1.8217 -1.5001 -1.5001 -1.4992 -1.4992 -1.0119 -1.0119 -1.0089 -1.0089 -0.6739 -0.6739 -0.6732 -0.6732 2.0312 2.0312 2.0338 2.0338 2.2225 2.2225 2.2273 2.2273 2.4354 2.4354 2.4440 2.4440 2.7112 2.7112 2.7148 2.7148 2.8457 2.8457 2.8460 2.8460 2.9570 2.9570 2.9597 2.9597 4.9471 4.9471 4.9493 4.9493 5.1195 5.1195 5.1217 5.1217 8.5995 8.5995 8.6002 8.6002 8.8953 8.8953 8.9053 8.9053 8.9958 8.9958 9.0064 9.0064 9.4691 9.4691 9.4724 9.4724 11.4610 11.4610 11.4619 11.4619 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4159-0.5889 ( 8348 PWs) bands (ev): -28.0753 -28.0753 -28.0753 -28.0753 -17.5556 -17.5556 -17.5556 -17.5556 -17.4836 -17.4836 -17.4836 -17.4836 -14.3140 -14.3140 -14.3140 -14.3140 -14.2957 -14.2957 -14.2957 -14.2957 -10.9703 -10.9703 -10.9703 -10.9703 -9.9903 -9.9903 -9.9903 -9.9903 -9.7403 -9.7403 -9.7403 -9.7403 -7.7387 -7.7387 -7.7387 -7.7387 -7.4386 -7.4386 -7.4386 -7.4386 -2.4761 -2.4761 -2.4761 -2.4761 -1.9090 -1.9090 -1.9090 -1.9090 -1.7151 -1.7151 -1.7151 -1.7151 -1.6723 -1.6723 -1.6723 -1.6723 -0.9180 -0.9180 -0.9180 -0.9180 -0.8457 -0.8457 -0.8457 -0.8457 2.1261 2.1261 2.1261 2.1261 2.1444 2.1444 2.1444 2.1444 2.5386 2.5386 2.5386 2.5386 2.7628 2.7628 2.7628 2.7628 2.9163 2.9163 2.9163 2.9163 2.9576 2.9576 2.9576 2.9576 4.9450 4.9450 4.9450 4.9450 5.0923 5.0923 5.0923 5.0923 8.5674 8.5674 8.5674 8.5674 8.7783 8.7783 8.7783 8.7783 9.0019 9.0019 9.0019 9.0019 9.4016 9.4016 9.4016 9.4016 11.4125 11.4125 11.4125 11.4125 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.0907 0.0000 ( 8372 PWs) bands (ev): -28.0821 -28.0821 -28.0690 -28.0690 -17.5974 -17.5974 -17.5385 -17.5385 -17.4839 -17.4839 -17.4279 -17.4279 -14.3747 -14.3747 -14.3619 -14.3619 -14.3045 -14.3045 -14.2872 -14.2872 -10.9244 -10.9244 -10.8913 -10.8913 -9.8915 -9.8915 -9.8328 -9.8328 -9.7738 -9.7738 -9.7577 -9.7577 -7.8089 -7.8089 -7.7406 -7.7406 -7.7254 -7.7254 -7.5192 -7.5192 -2.1821 -2.1821 -2.1199 -2.1199 -2.1101 -2.1101 -2.0554 -2.0554 -1.8717 -1.8717 -1.7813 -1.7813 -1.6174 -1.6174 -1.4439 -1.4439 -0.9756 -0.9756 -0.8696 -0.8696 -0.7899 -0.7899 -0.6701 -0.6701 1.7413 1.7413 1.7806 1.7806 2.0796 2.0796 2.2806 2.2806 2.5148 2.5148 2.5494 2.5494 2.5572 2.5572 2.7661 2.7661 2.8288 2.8288 2.9205 2.9205 2.9477 2.9477 3.0749 3.0749 4.8939 4.8939 4.9216 4.9216 5.1548 5.1548 5.2533 5.2533 8.1309 8.1309 8.7311 8.7311 8.9384 8.9384 9.0024 9.0024 9.0972 9.0972 9.2945 9.2945 9.4842 9.4842 9.6736 9.6736 11.4866 11.4866 11.7926 11.7926 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.0907 0.2945 ( 8363 PWs) bands (ev): -28.0801 -28.0801 -28.0709 -28.0709 -17.5781 -17.5781 -17.5313 -17.5313 -17.5008 -17.5008 -17.4485 -17.4485 -14.3606 -14.3606 -14.3385 -14.3385 -14.3047 -14.3047 -14.2888 -14.2888 -10.9471 -10.9471 -10.9038 -10.9038 -9.9499 -9.9499 -9.8530 -9.8530 -9.7814 -9.7814 -9.7454 -9.7454 -7.8075 -7.8075 -7.6975 -7.6975 -7.6225 -7.6225 -7.5283 -7.5283 -2.2670 -2.2670 -2.2205 -2.2205 -2.1024 -2.1024 -2.0134 -2.0134 -1.8870 -1.8870 -1.8124 -1.8124 -1.6336 -1.6336 -1.2937 -1.2937 -0.9692 -0.9692 -0.9072 -0.9072 -0.8777 -0.8777 -0.6545 -0.6545 1.8564 1.8564 1.9864 1.9864 2.1016 2.1016 2.2379 2.2379 2.4343 2.4343 2.5284 2.5284 2.5673 2.5673 2.7000 2.7000 2.8151 2.8151 2.9645 2.9645 2.9860 2.9860 3.0382 3.0382 4.9436 4.9436 4.9560 4.9560 5.1133 5.1133 5.1882 5.1882 8.3273 8.3273 8.5802 8.5802 8.8603 8.8603 9.0358 9.0358 9.1641 9.1641 9.1826 9.1826 9.2717 9.2717 9.7469 9.7469 11.4835 11.4835 11.7553 11.7553 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.0907-0.5889 ( 8360 PWs) bands (ev): -28.0754 -28.0754 -28.0754 -28.0754 -17.5436 -17.5436 -17.5352 -17.5352 -17.4997 -17.4997 -17.4909 -17.4909 -14.3415 -14.3415 -14.3386 -14.3386 -14.2905 -14.2905 -14.2858 -14.2858 -10.9623 -10.9623 -10.9274 -10.9274 -9.9873 -9.9873 -9.8973 -9.8973 -9.7792 -9.7792 -9.7319 -9.7319 -7.7495 -7.7495 -7.7209 -7.7209 -7.5437 -7.5437 -7.5070 -7.5070 -2.3534 -2.3534 -2.3319 -2.3319 -2.0304 -2.0304 -1.9904 -1.9904 -1.9098 -1.9098 -1.8742 -1.8742 -1.4279 -1.4279 -1.4179 -1.4179 -1.0057 -1.0057 -0.9777 -0.9777 -0.7451 -0.7451 -0.7174 -0.7174 2.0352 2.0352 2.0378 2.0378 2.2075 2.2075 2.2147 2.2147 2.4044 2.4044 2.4389 2.4389 2.6252 2.6252 2.6336 2.6336 2.9154 2.9154 2.9466 2.9466 2.9595 2.9595 2.9714 2.9714 4.9448 4.9448 5.0041 5.0041 5.0620 5.0620 5.1574 5.1574 8.4696 8.4696 8.6971 8.6971 8.7740 8.7740 8.8137 8.8137 9.1187 9.1187 9.1549 9.1549 9.2913 9.2913 9.6757 9.6757 11.4749 11.4749 11.6980 11.6980 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-1.0662 0.0000 ( 8354 PWs) bands (ev): -28.0849 -28.0849 -28.0663 -28.0663 -17.6202 -17.6202 -17.5552 -17.5552 -17.4461 -17.4461 -17.4113 -17.4113 -14.4218 -14.4218 -14.3699 -14.3699 -14.3096 -14.3096 -14.2765 -14.2765 -10.9019 -10.9019 -10.8734 -10.8734 -9.8582 -9.8582 -9.7927 -9.7927 -9.7561 -9.7561 -9.7191 -9.7191 -7.8772 -7.8772 -7.8400 -7.8400 -7.7812 -7.7812 -7.4932 -7.4932 -2.1518 -2.1518 -2.1246 -2.1246 -2.0510 -2.0510 -1.9918 -1.9918 -1.8465 -1.8465 -1.6926 -1.6926 -1.5894 -1.5894 -1.2082 -1.2082 -1.1369 -1.1369 -1.0937 -1.0937 -0.7851 -0.7851 -0.7760 -0.7760 1.5966 1.5966 1.6107 1.6107 2.0902 2.0902 2.2178 2.2178 2.5049 2.5049 2.5868 2.5868 2.7233 2.7233 2.7796 2.7796 2.8402 2.8402 3.0008 3.0008 3.0854 3.0854 3.1001 3.1001 4.8703 4.8703 5.0022 5.0022 5.0789 5.0789 5.2797 5.2797 7.7432 7.7432 8.7626 8.7626 8.8474 8.8474 9.0775 9.0775 9.0872 9.0872 9.4745 9.4745 9.5490 9.5490 9.8189 9.8189 11.8055 11.8055 11.8758 11.8758 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-1.0662 0.2945 ( 8360 PWs) bands (ev): -28.0821 -28.0821 -28.0690 -28.0690 -17.5895 -17.5895 -17.5459 -17.5459 -17.4694 -17.4694 -17.4417 -17.4417 -14.4085 -14.4085 -14.3330 -14.3330 -14.3287 -14.3287 -14.2657 -14.2657 -10.9191 -10.9191 -10.8890 -10.8890 -9.8849 -9.8849 -9.8295 -9.8295 -9.7609 -9.7609 -9.7520 -9.7520 -7.8210 -7.8210 -7.7536 -7.7536 -7.7174 -7.7174 -7.5474 -7.5474 -2.1651 -2.1651 -2.1066 -2.1066 -2.0910 -2.0910 -2.0497 -2.0497 -1.9416 -1.9416 -1.8321 -1.8321 -1.5503 -1.5503 -1.3111 -1.3111 -0.9217 -0.9217 -0.9059 -0.9059 -0.8229 -0.8229 -0.7733 -0.7733 1.7298 1.7298 1.8666 1.8666 2.0664 2.0664 2.2365 2.2365 2.4566 2.4566 2.5181 2.5181 2.5581 2.5581 2.7017 2.7017 2.8279 2.8279 2.9692 2.9692 3.0203 3.0203 3.0668 3.0668 4.9548 4.9548 5.0361 5.0361 5.0527 5.0527 5.1854 5.1854 8.1018 8.1018 8.5676 8.5676 8.8215 8.8215 9.0575 9.0575 9.2633 9.2633 9.3073 9.3073 9.4910 9.4910 9.8256 9.8256 11.7650 11.7650 11.8095 11.8095 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-1.0662-0.5889 ( 8328 PWs) bands (ev): -28.0755 -28.0755 -28.0755 -28.0755 -17.5155 -17.5155 -17.5155 -17.5155 -17.5145 -17.5145 -17.5145 -17.5145 -14.3733 -14.3733 -14.3733 -14.3733 -14.2734 -14.2734 -14.2734 -14.2734 -10.9222 -10.9222 -10.9222 -10.9222 -9.8988 -9.8988 -9.8988 -9.8988 -9.7601 -9.7601 -9.7601 -9.7601 -7.6946 -7.6946 -7.6946 -7.6946 -7.6526 -7.6526 -7.6526 -7.6526 -2.2090 -2.2090 -2.2090 -2.2090 -2.0749 -2.0749 -2.0749 -2.0749 -1.9091 -1.9091 -1.9091 -1.9091 -1.4898 -1.4898 -1.4898 -1.4898 -0.8333 -0.8333 -0.8333 -0.8333 -0.7201 -0.7201 -0.7201 -0.7201 1.9575 1.9575 1.9575 1.9575 2.2913 2.2913 2.2913 2.2913 2.3169 2.3169 2.3169 2.3169 2.4947 2.4947 2.4947 2.4947 2.9264 2.9264 2.9264 2.9264 2.9585 2.9585 2.9586 2.9586 5.0531 5.0531 5.0531 5.0531 5.0572 5.0572 5.0572 5.0572 8.5746 8.5746 8.5746 8.5746 8.7935 8.7935 8.7935 8.7935 9.2483 9.2483 9.2483 9.2483 9.6396 9.6396 9.6396 9.6396 11.7202 11.7202 11.7202 11.7202 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.9025 ev ! total energy = -537.78091105 Ry Harris-Foulkes estimate = -537.78091106 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -178.97809958 Ry hartree contribution = 136.83572277 Ry xc contribution = -139.86797957 Ry ewald contribution = -355.77055467 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file SrxClO2x2.save init_run : 4.71s CPU 4.85s WALL ( 1 calls) electrons : 216.36s CPU 218.80s WALL ( 1 calls) Called by init_run: wfcinit : 4.25s CPU 4.33s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 189.56s CPU 191.62s WALL ( 13 calls) sum_band : 25.19s CPU 25.52s WALL ( 13 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.07s CPU 0.08s WALL ( 14 calls) newd : 1.50s CPU 1.51s WALL ( 14 calls) mix_rho : 0.07s CPU 0.06s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.29s WALL ( 810 calls) cegterg : 185.74s CPU 187.58s WALL ( 390 calls) Called by sum_band: sum_band:bec : 3.22s CPU 3.23s WALL ( 390 calls) addusdens : 0.84s CPU 0.84s WALL ( 13 calls) Called by *egterg: h_psi : 113.54s CPU 115.14s WALL ( 1751 calls) s_psi : 7.34s CPU 7.36s WALL ( 1751 calls) g_psi : 0.14s CPU 0.12s WALL ( 1331 calls) cdiaghg : 51.67s CPU 51.98s WALL ( 1721 calls) cegterg:over : 7.33s CPU 7.34s WALL ( 1331 calls) cegterg:upda : 4.43s CPU 4.38s WALL ( 1331 calls) cegterg:last : 1.55s CPU 1.55s WALL ( 390 calls) cdiaghg:chol : 2.22s CPU 2.24s WALL ( 1721 calls) cdiaghg:inve : 1.68s CPU 1.69s WALL ( 1721 calls) cdiaghg:para : 3.68s CPU 3.78s WALL ( 3442 calls) Called by h_psi: h_psi:vloc : 96.47s CPU 98.02s WALL ( 1751 calls) h_psi:vnl : 16.90s CPU 16.95s WALL ( 1751 calls) add_vuspsi : 8.64s CPU 8.60s WALL ( 1751 calls) General routines calbec : 11.22s CPU 11.29s WALL ( 2141 calls) fft : 0.22s CPU 0.20s WALL ( 418 calls) ffts : 0.02s CPU 0.03s WALL ( 108 calls) fftw : 110.08s CPU 111.75s WALL ( 600956 calls) interpolate : 0.08s CPU 0.08s WALL ( 108 calls) Parallel routines fft_scatter : 74.25s CPU 75.55s WALL ( 601482 calls) PWSCF : 3m50.85s CPU 3m56.80s WALL This run was terminated on: 6:32:30 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=