Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:23:12 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 99 58 16 10667 4713 672 Max 100 59 17 10686 4730 680 Sum 3593 2093 577 384415 169997 24319 bravais-lattice index = 14 lattice parameter (alat) = 11.8393 a.u. unit-cell volume = 3905.3679 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 196.00 number of Kohn-Sham states= 236 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)= 11.839322 celldm(2)= 1.000000 celldm(3)= 2.353322 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.353322 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.424931 ) 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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) Ni 10.00 58.69340 Ni( 1.00) Rb 9.00 85.46780 Rb( 1.00) 8 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.1766612 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.2500000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.5883306 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.2500000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5883306 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1766612 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.2500000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5883306 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.2500000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5883306 ) double point group D_4 (422) there are 7 classes and 2 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' -C2 -2C2' -2C2' G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2' -2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1416437), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1416437), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1416437), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1416437), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1416437), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1416437), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 384415 G-vectors FFT dimensions: ( 72, 72, 160) Smooth grid: 169997 G-vectors FFT dimensions: ( 54, 54, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.29 Mb ( 1192, 236) NL pseudopotentials 5.97 Mb ( 596, 656) Each V/rho on FFT grid 0.40 Mb ( 25920) Each G-vector array 0.08 Mb ( 10684) G-vector shells 0.04 Mb ( 4957) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 17.17 Mb ( 1192, 944) Each subspace H/S matrix 0.85 Mb ( 236, 236) Each matrix 4.72 Mb ( 656, 2, 236) Arrays for rho mixing 3.16 Mb ( 25920, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 195.72480, renormalised to 196.00000 Starting wfc are 328 randomized atomic wfcs total cpu time spent up to now is 16.5 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 total cpu time spent up to now is 53.6 secs total energy = -1367.65099401 Ry Harris-Foulkes estimate = -1374.05239093 Ry estimated scf accuracy < 7.92724700 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-03, avg # of iterations = 5.7 total cpu time spent up to now is 110.8 secs total energy = -1354.78838982 Ry Harris-Foulkes estimate = -1381.54648132 Ry estimated scf accuracy < 120.17194454 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-03, avg # of iterations = 4.0 total cpu time spent up to now is 154.3 secs total energy = -1370.87245656 Ry Harris-Foulkes estimate = -1376.51175808 Ry estimated scf accuracy < 23.11974206 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-03, avg # of iterations = 3.2 total cpu time spent up to now is 185.3 secs total energy = -1372.45650063 Ry Harris-Foulkes estimate = -1372.62575224 Ry estimated scf accuracy < 2.63802255 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-03, avg # of iterations = 2.9 total cpu time spent up to now is 211.9 secs total energy = -1372.18945185 Ry Harris-Foulkes estimate = -1372.52024275 Ry estimated scf accuracy < 1.72693194 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.81E-04, avg # of iterations = 1.0 total cpu time spent up to now is 236.2 secs total energy = -1372.20871787 Ry Harris-Foulkes estimate = -1372.26243720 Ry estimated scf accuracy < 0.37040871 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 4.0 total cpu time spent up to now is 267.0 secs total energy = -1372.22174327 Ry Harris-Foulkes estimate = -1372.24284131 Ry estimated scf accuracy < 0.09790744 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-05, avg # of iterations = 7.8 total cpu time spent up to now is 307.6 secs total energy = -1372.23359488 Ry Harris-Foulkes estimate = -1372.23559110 Ry estimated scf accuracy < 0.00917824 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 4.68E-06, avg # of iterations = 8.3 total cpu time spent up to now is 354.8 secs total energy = -1372.23282805 Ry Harris-Foulkes estimate = -1372.23537731 Ry estimated scf accuracy < 0.00878610 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-06, avg # of iterations = 2.2 total cpu time spent up to now is 381.8 secs total energy = -1372.23418464 Ry Harris-Foulkes estimate = -1372.23427035 Ry estimated scf accuracy < 0.00051595 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-07, avg # of iterations = 3.4 total cpu time spent up to now is 413.8 secs total energy = -1372.23425798 Ry Harris-Foulkes estimate = -1372.23427582 Ry estimated scf accuracy < 0.00007307 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-08, avg # of iterations = 2.1 total cpu time spent up to now is 440.4 secs total energy = -1372.23426014 Ry Harris-Foulkes estimate = -1372.23426375 Ry estimated scf accuracy < 0.00001126 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-09, avg # of iterations = 3.0 total cpu time spent up to now is 473.6 secs total energy = -1372.23426266 Ry Harris-Foulkes estimate = -1372.23426332 Ry estimated scf accuracy < 0.00000163 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.32E-10, avg # of iterations = 3.5 total cpu time spent up to now is 507.0 secs total energy = -1372.23426302 Ry Harris-Foulkes estimate = -1372.23426303 Ry estimated scf accuracy < 0.00000005 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-11, avg # of iterations = 4.0 total cpu time spent up to now is 543.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21201 PWs) bands (ev): -21.4846 -21.4846 -21.4724 -21.4724 -21.4724 -21.4724 -21.4609 -21.4609 -20.8745 -20.8745 -20.8729 -20.8729 -20.8500 -20.8500 -20.8500 -20.8500 -20.8410 -20.8410 -20.8410 -20.8410 -20.8259 -20.8259 -20.8071 -20.8071 -10.8889 -10.8889 -10.8460 -10.8460 -10.8460 -10.8460 -10.8048 -10.8048 -10.6126 -10.6126 -10.6115 -10.6115 -10.6098 -10.6098 -10.6090 -10.6090 -6.3421 -6.3421 -6.3346 -6.3346 -6.3280 -6.3280 -6.2937 -6.2937 -5.8670 -5.8670 -5.8305 -5.8305 -5.8019 -5.8019 -5.7896 -5.7896 -5.6595 -5.6595 -5.5947 -5.5947 -5.5614 -5.5614 -5.5049 -5.5049 -5.4810 -5.4810 -5.4703 -5.4703 -5.4370 -5.4370 -5.3477 -5.3477 -5.2917 -5.2917 -5.2626 -5.2626 -5.2469 -5.2469 -5.0323 -5.0323 -5.0094 -5.0094 -4.8421 -4.8421 -4.8100 -4.8100 -4.7882 -4.7882 -4.7737 -4.7737 -4.6952 -4.6952 -4.6945 -4.6945 -4.6223 -4.6223 -4.6206 -4.6206 -4.5986 -4.5986 -4.5877 -4.5877 -4.5133 -4.5133 -4.5078 -4.5078 -4.4947 -4.4947 -4.4006 -4.4006 -4.3948 -4.3948 1.7478 1.7478 1.7815 1.7815 1.7821 1.7821 1.8018 1.8018 2.9006 2.9006 3.1354 3.1354 3.1354 3.1354 3.2030 3.2030 3.2123 3.2123 3.2186 3.2186 3.2326 3.2326 3.3098 3.3098 3.6227 3.6227 3.6231 3.6231 3.6276 3.6276 3.8369 3.8369 3.8511 3.8511 3.9035 3.9035 3.9150 3.9150 3.9182 3.9182 3.9657 3.9657 3.9810 3.9810 4.0173 4.0173 4.0293 4.0293 4.8099 4.8099 5.1009 5.1009 5.2223 5.2223 5.2231 5.2231 5.6035 5.6035 5.6214 5.6214 5.6356 5.6356 5.6360 5.6360 5.7936 5.7936 5.8074 5.8074 5.8161 5.8161 5.8168 5.8168 6.4451 6.4451 6.5541 6.5541 6.5544 6.5544 6.6047 6.6047 6.6271 6.6271 6.6364 6.6364 6.6418 6.6418 6.6863 6.6863 7.9415 7.9415 8.1673 8.1673 8.1697 8.1697 9.0293 9.0293 9.2780 9.2780 9.3107 9.3107 9.3200 9.3200 9.3850 9.3850 9.4400 9.4400 9.4548 9.4548 9.4669 9.4669 9.6663 9.6663 9.9394 9.9394 10.2721 10.2721 10.4598 10.4598 10.4630 10.4630 10.5638 10.5638 11.1268 11.1279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.9971 0.9971 0.8944 0.8944 0.6188 0.6188 0.4510 0.4510 0.3563 0.3563 0.0206 0.0206 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1416 ( 21209 PWs) bands (ev): -21.4829 -21.4829 -21.4784 -21.4784 -21.4665 -21.4665 -21.4624 -21.4624 -20.8701 -20.8701 -20.8698 -20.8698 -20.8616 -20.8616 -20.8578 -20.8578 -20.8381 -20.8381 -20.8292 -20.8292 -20.8241 -20.8241 -20.8117 -20.8117 -10.8830 -10.8830 -10.8672 -10.8672 -10.8252 -10.8252 -10.8102 -10.8102 -10.6127 -10.6123 -10.6119 -10.6108 -10.6105 -10.6096 -10.6090 -10.6088 -6.3432 -6.3418 -6.3402 -6.3364 -6.3202 -6.3142 -6.3030 -6.2994 -5.8613 -5.8446 -5.8421 -5.8177 -5.8109 -5.8040 -5.7927 -5.7829 -5.6584 -5.6437 -5.6306 -5.6051 -5.5592 -5.5373 -5.5195 -5.5136 -5.5085 -5.4929 -5.4819 -5.4806 -5.4235 -5.3750 -5.3627 -5.3449 -5.3200 -5.3122 -5.3027 -5.2829 -5.1620 -5.1564 -5.0719 -5.0676 -4.9829 -4.9700 -4.8998 -4.8815 -4.8253 -4.8223 -4.7989 -4.7901 -4.7685 -4.7584 -4.7568 -4.7553 -4.6291 -4.6237 -4.6217 -4.6102 -4.6023 -4.5984 -4.5952 -4.5923 -4.5386 -4.5374 -4.5094 -4.5083 -4.5077 -4.5021 -4.4886 -4.4824 -4.4389 -4.4384 -4.4302 -4.4301 1.7530 1.7533 1.7662 1.7667 1.7935 1.7940 1.7999 1.8002 2.9367 2.9368 3.0276 3.0276 3.2001 3.2066 3.2117 3.2122 3.2138 3.2244 3.2250 3.2294 3.2316 3.2328 3.2894 3.2895 3.6024 3.6029 3.6167 3.6170 3.7047 3.7051 3.8251 3.8253 3.8618 3.8620 3.8625 3.8629 3.8883 3.8887 3.8918 3.8924 3.9845 3.9884 3.9916 3.9953 4.0080 4.0088 4.0189 4.0201 4.9273 4.9277 5.1249 5.1262 5.1319 5.1329 5.1975 5.1981 5.6103 5.6103 5.6246 5.6252 5.6252 5.6257 5.6335 5.6337 5.7976 5.7982 5.8077 5.8087 5.8094 5.8101 5.8147 5.8155 6.4624 6.4627 6.5059 6.5064 6.5856 6.5865 6.5999 6.6008 6.6268 6.6279 6.6284 6.6326 6.6569 6.6595 6.6779 6.6786 7.9389 7.9400 7.9696 7.9715 8.5589 8.5627 8.9212 8.9268 9.1827 9.1853 9.1938 9.1963 9.3700 9.3962 9.3964 9.3997 9.4207 9.4209 9.4328 9.4415 9.5319 9.5330 9.5773 9.5793 10.1785 10.1835 10.2708 10.2709 10.2993 10.3005 10.5037 10.5099 10.6510 10.6520 10.8751 10.8768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9717 0.9699 0.9233 0.9184 0.6249 0.6051 0.5971 0.5208 0.1540 0.1306 0.0374 0.0356 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000-0.0000 ( 21230 PWs) bands (ev): -21.4810 -21.4810 -21.4710 -21.4710 -21.4706 -21.4706 -21.4613 -21.4613 -20.8767 -20.8767 -20.8753 -20.8753 -20.8502 -20.8502 -20.8499 -20.8499 -20.8427 -20.8427 -20.8425 -20.8425 -20.8240 -20.8240 -20.8088 -20.8088 -10.9061 -10.9061 -10.8734 -10.8732 -10.8729 -10.8727 -10.8427 -10.8426 -10.5832 -10.5826 -10.5815 -10.5801 -10.5799 -10.5784 -10.5771 -10.5768 -6.3429 -6.3403 -6.3311 -6.3289 -6.3236 -6.3205 -6.2990 -6.2975 -5.8899 -5.8865 -5.8350 -5.8266 -5.8117 -5.7807 -5.7777 -5.7324 -5.7269 -5.7169 -5.6223 -5.5967 -5.5869 -5.5811 -5.5425 -5.5202 -5.5032 -5.4797 -5.4706 -5.4427 -5.4014 -5.3823 -5.3493 -5.3362 -5.3217 -5.2907 -5.2708 -5.2482 -5.2221 -5.1744 -5.0681 -5.0544 -4.9813 -4.9722 -4.8381 -4.8318 -4.8001 -4.7954 -4.7736 -4.7673 -4.7584 -4.7346 -4.7015 -4.6963 -4.6702 -4.6663 -4.6494 -4.6381 -4.6348 -4.6252 -4.6244 -4.6092 -4.5843 -4.5774 -4.5490 -4.5467 -4.5381 -4.5296 -4.5076 -4.5052 -4.4054 -4.4046 -4.4043 -4.4039 1.8489 1.8493 1.8769 1.8779 1.8791 1.8799 1.8966 1.8970 2.9419 2.9425 3.1173 3.1183 3.1278 3.1291 3.1835 3.1844 3.1910 3.1970 3.2011 3.2021 3.2056 3.2114 3.2657 3.2658 3.6639 3.6653 3.6764 3.6774 3.6932 3.6952 3.7500 3.7522 3.7627 3.7630 3.8037 3.8040 3.8169 3.8181 3.8930 3.9032 3.9051 3.9264 3.9342 3.9435 3.9570 3.9615 3.9679 3.9687 4.9382 4.9387 5.1432 5.1441 5.2427 5.2451 5.2545 5.2564 5.6068 5.6069 5.6219 5.6221 5.6337 5.6342 5.6359 5.6365 5.7921 5.7922 5.8042 5.8043 5.8130 5.8135 5.8138 5.8141 6.4754 6.4790 6.5579 6.5602 6.5621 6.5629 6.5978 6.5982 6.6204 6.6316 6.6322 6.6461 6.6485 6.6520 6.6754 6.6771 8.0267 8.0267 8.2409 8.2426 8.2472 8.2492 8.7352 8.7357 9.0685 9.0769 9.0843 9.0920 9.3723 9.3723 9.4174 9.4179 9.6554 9.6583 9.7785 9.7820 9.7852 9.7919 9.8246 9.8266 10.0451 10.0474 10.2306 10.2308 10.4095 10.4120 10.4332 10.4512 10.5634 10.5808 11.0260 11.0269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9962 0.9955 0.9949 0.9945 0.9336 0.9314 0.7272 0.5385 0.5278 0.2871 0.2526 0.2064 0.0448 0.0395 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000 0.1416 ( 21229 PWs) bands (ev): -21.4795 -21.4795 -21.4758 -21.4758 -21.4659 -21.4659 -21.4625 -21.4625 -20.8727 -20.8727 -20.8723 -20.8723 -20.8620 -20.8620 -20.8591 -20.8591 -20.8371 -20.8371 -20.8278 -20.8278 -20.8256 -20.8256 -20.8134 -20.8134 -10.9016 -10.9015 -10.8893 -10.8892 -10.8575 -10.8575 -10.8466 -10.8466 -10.5830 -10.5827 -10.5815 -10.5810 -10.5788 -10.5779 -10.5776 -10.5771 -6.3417 -6.3402 -6.3330 -6.3323 -6.3173 -6.3137 -6.3046 -6.3018 -5.8750 -5.8686 -5.8443 -5.8404 -5.8043 -5.7916 -5.7606 -5.7436 -5.7179 -5.7107 -5.6505 -5.6464 -5.5695 -5.5579 -5.5288 -5.5251 -5.5003 -5.4954 -5.4663 -5.4523 -5.3908 -5.3809 -5.3521 -5.3314 -5.3175 -5.2980 -5.2874 -5.2814 -5.1571 -5.1395 -5.0883 -5.0778 -4.9529 -4.9443 -4.8761 -4.8691 -4.8239 -4.8163 -4.7896 -4.7700 -4.7608 -4.7370 -4.7258 -4.7161 -4.6548 -4.6449 -4.6364 -4.6287 -4.6162 -4.6075 -4.5852 -4.5772 -4.5594 -4.5584 -4.5465 -4.5376 -4.5266 -4.5185 -4.4927 -4.4909 -4.4458 -4.4446 -4.4341 -4.4336 1.8533 1.8537 1.8650 1.8655 1.8887 1.8891 1.8950 1.8954 2.9723 2.9728 3.0462 3.0465 3.1633 3.1658 3.1790 3.1806 3.1882 3.1909 3.1970 3.2003 3.2324 3.2336 3.2585 3.2586 3.6634 3.6645 3.6813 3.6831 3.7131 3.7143 3.7454 3.7479 3.7778 3.7784 3.7978 3.7994 3.8130 3.8151 3.8542 3.8570 3.9179 3.9250 3.9288 3.9305 3.9610 3.9624 3.9700 3.9724 5.0210 5.0217 5.1607 5.1637 5.1806 5.1824 5.2299 5.2305 5.6124 5.6127 5.6244 5.6253 5.6257 5.6261 5.6326 5.6329 5.7959 5.7963 5.8054 5.8058 5.8067 5.8068 5.8117 5.8122 6.4892 6.4926 6.5235 6.5266 6.5812 6.5832 6.5959 6.5968 6.6211 6.6250 6.6360 6.6399 6.6579 6.6610 6.6713 6.6734 8.0345 8.0354 8.0776 8.0792 8.5303 8.5342 8.7053 8.7085 9.0713 9.0729 9.1449 9.1490 9.2269 9.2299 9.4514 9.4532 9.5147 9.5174 9.6314 9.6320 9.8659 9.8683 9.9014 9.9046 10.2251 10.2277 10.2493 10.2503 10.3256 10.3312 10.4820 10.4887 10.5981 10.6064 10.8105 10.8163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9996 0.9793 0.9763 0.9417 0.9378 0.7163 0.6544 0.4580 0.3884 0.1449 0.1190 0.0595 0.0514 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000-0.0000 ( 21244 PWs) bands (ev): -21.4733 -21.4733 -21.4694 -21.4694 -21.4671 -21.4671 -21.4636 -21.4636 -20.8800 -20.8800 -20.8794 -20.8794 -20.8506 -20.8506 -20.8503 -20.8503 -20.8448 -20.8448 -20.8446 -20.8446 -20.8192 -20.8192 -20.8134 -20.8134 -10.9206 -10.9206 -10.9082 -10.9079 -10.9073 -10.9070 -10.8974 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5.1318 5.1931 5.1942 5.2837 5.2847 5.3029 5.3039 5.6133 5.6134 5.6198 5.6199 5.6308 5.6311 5.6359 5.6364 5.7923 5.7929 5.7978 5.7982 5.8088 5.8090 5.8118 5.8119 6.5299 6.5324 6.5620 6.5706 6.5739 6.5795 6.5803 6.5831 6.6250 6.6340 6.6418 6.6461 6.6538 6.6557 6.6630 6.6667 8.2344 8.2352 8.2813 8.2838 8.2939 8.2957 8.4613 8.4623 9.0336 9.0416 9.0497 9.0580 9.5263 9.5274 9.5864 9.5890 9.7002 9.7014 9.8260 9.8261 9.9696 9.9748 9.9858 9.9919 10.3008 10.3018 10.4351 10.4408 10.4422 10.4517 10.5346 10.5349 10.5397 10.5462 10.7629 10.7657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9994 0.9949 0.9904 0.9878 0.9818 0.9807 0.9764 0.6549 0.4944 0.3552 0.2874 0.1862 0.1657 0.1041 0.0812 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000 0.1416 ( 21248 PWs) bands (ev): -21.4726 -21.4726 -21.4709 -21.4709 -21.4656 -21.4656 -21.4641 -21.4641 -20.8766 -20.8766 -20.8763 -20.8763 -20.8627 -20.8627 -20.8617 -20.8617 -20.8341 -20.8341 -20.8300 -20.8300 -20.8231 -20.8231 -20.8178 -20.8178 -10.9187 -10.9187 -10.9138 -10.9137 -10.9021 -10.9021 -10.8986 -10.8986 -10.5429 -10.5424 -10.5420 -10.5413 -10.5381 -10.5374 -10.5373 -10.5368 -6.3354 -6.3329 -6.3277 -6.3249 -6.3180 -6.3158 -6.3106 -6.3088 -5.8814 -5.8724 -5.8471 -5.8335 -5.8204 -5.8067 -5.7839 -5.7744 -5.7046 -5.6761 -5.6684 -5.6577 -5.6164 -5.6048 -5.5707 -5.5585 -5.5243 -5.5009 -5.4513 -5.4372 -5.3882 -5.3863 -5.3485 -5.3400 -5.2697 -5.2598 -5.2453 -5.2338 -5.1435 -5.1249 -5.0982 -5.0879 -4.8927 -4.8890 -4.8449 -4.8390 -4.8330 -4.8252 -4.7845 -4.7753 -4.7297 -4.7110 -4.6999 -4.6848 -4.6824 -4.6699 -4.6666 -4.6659 -4.6190 -4.6141 -4.6110 -4.6059 -4.6025 -4.5937 -4.5812 -4.5750 -4.5194 -4.5166 -4.5075 -4.5057 -4.4492 -4.4486 -4.4382 -4.4376 2.0528 2.0532 2.0589 2.0593 2.0703 2.0707 2.0733 2.0735 3.0470 3.0490 3.0778 3.0801 3.1119 3.1150 3.1238 3.1263 3.1594 3.1605 3.1699 3.1707 3.1851 3.1860 3.2053 3.2066 3.5500 3.5511 3.5523 3.5535 3.5672 3.5681 3.5731 3.5739 3.7331 3.7349 3.7479 3.7504 3.7836 3.7838 3.8064 3.8078 3.8934 3.8939 3.9250 3.9260 3.9488 3.9496 3.9648 3.9653 5.1703 5.1709 5.2137 5.2155 5.2559 5.2564 5.2776 5.2782 5.6168 5.6170 5.6224 5.6226 5.6260 5.6262 5.6307 5.6309 5.7953 5.7956 5.8004 5.8007 5.8035 5.8036 5.8075 5.8078 6.5374 6.5398 6.5551 6.5593 6.5729 6.5757 6.5835 6.5854 6.6276 6.6328 6.6425 6.6454 6.6539 6.6548 6.6614 6.6642 8.2325 8.2334 8.2404 8.2414 8.3788 8.3797 8.4428 8.4436 9.1025 9.1037 9.1883 9.1885 9.3467 9.3475 9.5163 9.5177 9.7103 9.7131 9.8544 9.8578 9.9145 9.9159 9.9856 9.9871 10.3384 10.3399 10.3876 10.3961 10.4288 10.4325 10.4847 10.4895 10.6088 10.6111 10.7503 10.7585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9990 0.9969 0.9958 0.9887 0.9861 0.9757 0.9721 0.6102 0.5162 0.3447 0.2982 0.1849 0.1750 0.1153 0.0964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2000-0.0000 ( 21280 PWs) bands (ev): -21.4777 -21.4777 -21.4692 -21.4692 -21.4692 -21.4692 -21.4614 -21.4614 -20.8787 -20.8787 -20.8774 -20.8774 -20.8504 -20.8504 -20.8498 -20.8498 -20.8452 -20.8452 -20.8433 -20.8433 -20.8225 -20.8225 -20.8102 -20.8102 -10.9186 -10.9186 -10.9060 -10.9059 -10.8559 -10.8558 -10.8452 -10.8452 -10.6017 -10.6017 -10.6009 -10.6009 -10.5419 -10.5418 -10.5409 -10.5409 -6.3397 -6.3358 -6.3243 -6.3236 -6.3161 -6.3137 -6.2989 -6.2987 -5.9091 -5.9060 -5.8512 -5.8400 -5.8076 -5.8004 -5.7703 -5.7451 -5.7287 -5.6936 -5.6754 -5.6592 -5.5940 -5.5735 -5.5267 -5.4891 -5.4889 -5.4879 -5.4433 -5.4282 -5.3893 -5.3654 -5.3566 -5.3159 -5.3116 -5.2966 -5.2680 -5.2368 -5.2078 -5.1572 -5.0903 -5.0711 -4.9511 -4.9403 -4.8276 -4.8218 -4.7830 -4.7784 -4.7608 -4.7502 -4.7313 -4.7100 -4.6986 -4.6982 -4.6722 -4.6654 -4.6576 -4.6549 -4.6439 -4.6427 -4.6344 -4.6275 -4.5817 -4.5809 -4.5713 -4.5647 -4.5564 -4.5537 -4.5161 -4.5139 -4.4161 -4.4158 -4.4155 -4.4141 1.7820 1.7820 1.7877 1.7878 2.0586 2.0590 2.0630 2.0634 2.9784 2.9794 3.0933 3.0935 3.1312 3.1313 3.1342 3.1346 3.1524 3.1556 3.1691 3.1693 3.2051 3.2066 3.2418 3.2428 3.5097 3.5101 3.5576 3.5577 3.7066 3.7074 3.7641 3.7653 3.7828 3.7829 3.8637 3.8647 3.8718 3.8719 3.9028 3.9042 3.9422 3.9441 3.9547 3.9550 3.9679 3.9694 3.9808 3.9834 5.0277 5.0282 5.1684 5.1694 5.2554 5.2556 5.2762 5.2763 5.6054 5.6061 5.6203 5.6205 5.6306 5.6308 5.6351 5.6359 5.7863 5.7869 5.8000 5.8003 5.8079 5.8084 5.8123 5.8123 6.4954 6.4973 6.5401 6.5410 6.5674 6.5723 6.5816 6.5877 6.6104 6.6117 6.6236 6.6256 6.6552 6.6587 6.6692 6.6693 8.0273 8.0276 8.2362 8.2368 8.4208 8.4211 8.8870 8.8871 9.0294 9.0300 9.2727 9.2767 9.2896 9.2901 9.4223 9.4354 9.5279 9.5382 9.7631 9.7644 9.8568 9.8575 9.9119 9.9141 10.1783 10.1805 10.2336 10.2366 10.2908 10.2920 10.4396 10.4459 10.6626 10.6641 10.7267 10.7295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9989 0.9924 0.9892 0.9788 0.9672 0.8471 0.8350 0.6775 0.6450 0.1708 0.1373 0.0685 0.0682 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2000 0.1416 ( 21238 PWs) bands (ev): -21.4765 -21.4765 -21.4733 -21.4733 -21.4652 -21.4652 -21.4624 -21.4624 -20.8747 -20.8747 -20.8743 -20.8743 -20.8629 -20.8629 -20.8607 -20.8607 -20.8365 -20.8365 -20.8277 -20.8277 -20.8259 -20.8259 -20.8148 -20.8148 -10.9159 -10.9158 -10.9096 -10.9095 -10.8528 -10.8527 -10.8475 -10.8475 -10.6015 -10.6015 -10.6011 -10.6011 -10.5417 -10.5416 -10.5411 -10.5410 -6.3372 -6.3347 -6.3272 -6.3263 -6.3125 -6.3103 -6.3024 -6.3007 -5.8926 -5.8893 -5.8577 -5.8521 -5.8022 -5.7939 -5.7832 -5.7626 -5.7234 -5.6935 -5.6836 -5.6726 -5.5799 -5.5709 -5.5154 -5.4980 -5.4957 -5.4860 -5.4424 -5.4329 -5.3854 -5.3714 -5.3436 -5.3221 -5.3098 -5.2997 -5.2769 -5.2663 -5.1604 -5.1354 -5.1008 -5.0846 -4.9244 -4.9166 -4.8548 -4.8507 -4.8151 -4.8054 -4.7731 -4.7634 -4.7434 -4.7366 -4.6980 -4.6941 -4.6660 -4.6634 -4.6494 -4.6484 -4.6183 -4.6063 -4.5932 -4.5850 -4.5794 -4.5784 -4.5666 -4.5614 -4.5318 -4.5267 -4.5024 -4.5018 -4.4548 -4.4533 -4.4447 -4.4438 1.7834 1.7835 1.7863 1.7864 2.0591 2.0594 2.0627 2.0630 3.0021 3.0031 3.0564 3.0573 3.1323 3.1354 3.1411 3.1437 3.1514 3.1526 3.1640 3.1653 3.2198 3.2203 3.2366 3.2372 3.5210 3.5213 3.5448 3.5450 3.7222 3.7232 3.7505 3.7517 3.8047 3.8048 3.8498 3.8512 3.8730 3.8744 3.8855 3.8860 3.9503 3.9517 3.9577 3.9584 3.9658 3.9682 3.9705 3.9745 5.0892 5.0899 5.1885 5.1915 5.2080 5.2099 5.2490 5.2493 5.6106 5.6110 5.6223 5.6231 5.6237 5.6247 5.6311 5.6315 5.7907 5.7911 5.8007 5.8012 5.8028 5.8034 5.8087 5.8089 6.5050 6.5065 6.5274 6.5283 6.5697 6.5727 6.5816 6.5849 6.6112 6.6119 6.6257 6.6265 6.6586 6.6609 6.6665 6.6673 8.0544 8.0550 8.1315 8.1327 8.6129 8.6163 8.8156 8.8194 9.1189 9.1198 9.2599 9.2734 9.2852 9.2990 9.3665 9.3743 9.4980 9.5064 9.5794 9.5833 9.9124 9.9170 9.9381 9.9406 10.2203 10.2244 10.2835 10.2870 10.3265 10.3331 10.4696 10.4722 10.6077 10.6102 10.7290 10.7346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9996 0.9996 0.9910 0.9888 0.9787 0.9731 0.8395 0.8327 0.6433 0.6300 0.1385 0.1194 0.0826 0.0781 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.4000-0.0000 ( 21269 PWs) bands (ev): -21.4708 -21.4708 -21.4675 -21.4675 -21.4658 -21.4658 -21.4628 -21.4628 -20.8816 -20.8816 -20.8810 -20.8810 -20.8511 -20.8511 -20.8504 -20.8504 -20.8472 -20.8472 -20.8458 -20.8458 -20.8186 -20.8186 -20.8140 -20.8140 -10.9160 -10.9159 -10.9116 -10.9115 -10.8840 -10.8840 -10.8811 -10.8811 -10.5706 -10.5704 -10.5696 -10.5695 -10.5366 -10.5364 -10.5361 -10.5360 -6.3300 -6.3230 -6.3209 -6.3139 -6.3095 -6.3081 -6.3031 -6.2994 -5.9210 -5.9132 -5.8903 -5.8790 -5.8264 -5.8199 -5.7682 -5.7606 -5.7158 -5.7015 -5.6551 -5.6387 -5.5983 -5.5923 -5.5557 -5.5397 -5.4926 -5.4900 -5.4176 -5.3984 -5.3877 -5.3673 -5.3332 -5.3298 -5.2742 -5.2474 -5.2358 -5.1984 -5.1833 -5.1449 -5.0988 -5.0827 -4.8890 -4.8803 -4.8371 -4.8291 -4.7808 -4.7719 -4.7578 -4.7568 -4.7168 -4.7111 -4.6914 -4.6838 -4.6771 -4.6695 -4.6627 -4.6622 -4.6515 -4.6416 -4.6365 -4.6341 -4.6283 -4.6231 -4.5943 -4.5875 -4.5593 -4.5541 -4.5366 -4.5325 -4.4292 -4.4288 -4.4261 -4.4251 1.8816 1.8817 1.8862 1.8864 2.0648 2.0648 2.0682 2.0682 3.0527 3.0545 3.0597 3.0625 3.0767 3.0818 3.1012 3.1086 3.1182 3.1221 3.1528 3.1536 3.1623 3.1676 3.1877 3.1884 3.5259 3.5264 3.5514 3.5519 3.7546 3.7563 3.7827 3.7841 3.8106 3.8108 3.8158 3.8171 3.8667 3.8690 3.8778 3.8801 3.9036 3.9057 3.9505 3.9515 3.9793 3.9809 3.9848 3.9866 5.1636 5.1641 5.2043 5.2052 5.2871 5.2877 5.3064 5.3069 5.6055 5.6066 5.6128 5.6133 5.6267 5.6268 5.6321 5.6326 5.7814 5.7825 5.7890 5.7898 5.8036 5.8041 5.8070 5.8073 6.5231 6.5269 6.5353 6.5386 6.5548 6.5566 6.5618 6.5668 6.6042 6.6107 6.6152 6.6201 6.6372 6.6399 6.6439 6.6473 8.2389 8.2395 8.3660 8.3668 8.5310 8.5312 8.6794 8.6801 9.1007 9.1013 9.1648 9.1653 9.5054 9.5089 9.5714 9.5755 9.6806 9.6842 9.8374 9.8380 9.8957 9.8994 9.9397 9.9428 10.2245 10.2307 10.3382 10.3384 10.3618 10.3720 10.4387 10.4414 10.4545 10.4547 10.5548 10.5647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9996 0.9993 0.9991 0.9970 0.9966 0.9950 0.9927 0.8976 0.8443 0.7964 0.7311 0.4370 0.3880 0.3209 0.2695 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.4000 0.1416 ( 21246 PWs) bands (ev): -21.4703 -21.4703 -21.4688 -21.4688 -21.4645 -21.4645 -21.4633 -21.4633 -20.8778 -20.8778 -20.8776 -20.8776 -20.8644 -20.8644 -20.8635 -20.8635 -20.8343 -20.8343 -20.8309 -20.8309 -20.8228 -20.8228 -20.8185 -20.8185 -10.9149 -10.9148 -10.9127 -10.9126 -10.8833 -10.8832 -10.8817 -10.8817 -10.5705 -10.5704 -10.5696 -10.5696 -10.5365 -10.5364 -10.5361 -10.5360 -6.3274 -6.3233 -6.3197 -6.3158 -6.3098 -6.3085 -6.3028 -6.3006 -5.9048 -5.8977 -5.8784 -5.8642 -5.8443 -5.8336 -5.8068 -5.8019 -5.6901 -5.6750 -5.6551 -5.6441 -5.6005 -5.5875 -5.5552 -5.5472 -5.4834 -5.4718 -5.4279 -5.4207 -5.3694 -5.3644 -5.3364 -5.3270 -5.2721 -5.2569 -5.2402 -5.2259 -5.1495 -5.1369 -5.1024 -5.0942 -4.8685 -4.8638 -4.8261 -4.8224 -4.8132 -4.8071 -4.7799 -4.7704 -4.7220 -4.7160 -4.7007 -4.6913 -4.6862 -4.6817 -4.6766 -4.6677 -4.6305 -4.6256 -4.6156 -4.6100 -4.6043 -4.5926 -4.5784 -4.5760 -4.5310 -4.5278 -4.5202 -4.5174 -4.4634 -4.4622 -4.4556 -4.4548 1.8822 1.8824 1.8856 1.8857 2.0654 2.0655 2.0675 2.0676 3.0575 3.0585 3.0608 3.0627 3.0826 3.0872 3.0964 3.1013 3.1202 3.1236 3.1397 3.1411 3.1724 3.1755 3.1852 3.1865 3.5320 3.5326 3.5450 3.5455 3.7634 3.7651 3.7776 3.7791 3.8177 3.8190 3.8263 3.8282 3.8528 3.8545 3.8579 3.8600 3.9238 3.9249 3.9428 3.9434 3.9797 3.9808 3.9829 3.9841 5.1956 5.1965 5.2254 5.2270 5.2631 5.2638 5.2821 5.2826 5.6097 5.6107 5.6158 5.6169 5.6212 5.6218 5.6263 5.6268 5.7859 5.7867 5.7922 5.7932 5.7971 5.7981 5.8018 5.8021 6.5257 6.5285 6.5339 6.5366 6.5541 6.5560 6.5626 6.5652 6.6048 6.6082 6.6165 6.6187 6.6386 6.6400 6.6440 6.6461 8.2624 8.2630 8.3191 8.3201 8.5928 8.5943 8.6585 8.6596 9.1680 9.1694 9.2682 9.2688 9.3923 9.3939 9.5755 9.5787 9.6892 9.6907 9.8055 9.8076 9.8872 9.8884 9.9254 9.9262 10.1742 10.1760 10.2306 10.2308 10.3287 10.3321 10.3632 10.3645 10.5624 10.5645 10.6528 10.6546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9993 0.9992 0.9971 0.9967 0.9947 0.9936 0.8934 0.8675 0.7800 0.7514 0.4115 0.3869 0.3194 0.2866 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4000-0.0000 ( 21292 PWs) bands (ev): -21.4661 -21.4661 -21.4641 -21.4641 -21.4641 -21.4641 -21.4623 -21.4623 -20.8840 -20.8840 -20.8838 -20.8838 -20.8523 -20.8523 -20.8517 -20.8517 -20.8491 -20.8491 -20.8481 -20.8481 -20.8172 -20.8172 -20.8154 -20.8154 -10.8923 -10.8922 -10.8913 -10.8912 -10.8721 -10.8721 -10.8704 -10.8704 -10.5875 -10.5875 -10.5857 -10.5856 -10.5641 -10.5641 -10.5628 -10.5627 -6.3162 -6.3112 -6.3098 -6.3074 -6.2955 -6.2918 -6.2912 -6.2878 -5.9439 -5.9396 -5.9314 -5.9269 -5.8481 -5.8448 -5.8217 -5.8178 -5.6752 -5.6699 -5.6267 -5.6234 -5.5728 -5.5702 -5.5446 -5.5374 -5.4574 -5.4499 -5.4206 -5.4071 -5.3425 -5.3381 -5.2895 -5.2873 -5.2658 -5.2497 -5.2031 -5.1732 -5.1564 -5.1528 -5.1050 -5.1027 -4.8409 -4.8367 -4.8138 -4.8090 -4.7915 -4.7838 -4.7644 -4.7638 -4.7304 -4.7272 -4.7155 -4.7140 -4.6977 -4.6904 -4.6842 -4.6836 -4.6436 -4.6375 -4.6286 -4.6245 -4.6084 -4.6042 -4.5898 -4.5783 -4.5645 -4.5621 -4.5549 -4.5493 -4.4530 -4.4525 -4.4502 -4.4498 1.7911 1.7912 1.7941 1.7941 1.8847 1.8848 1.8887 1.8888 3.0097 3.0105 3.0170 3.0178 3.0378 3.0397 3.0429 3.0433 3.1213 3.1214 3.1469 3.1470 3.1559 3.1578 3.1631 3.1639 3.7130 3.7140 3.7656 3.7667 3.8386 3.8388 3.8643 3.8680 3.8844 3.8921 3.9228 3.9273 3.9355 3.9359 3.9592 3.9594 4.0053 4.0058 4.0138 4.0148 4.0200 4.0207 4.0502 4.0504 5.2051 5.2055 5.2152 5.2157 5.2976 5.2977 5.3071 5.3074 5.5952 5.5965 5.5993 5.5993 5.6214 5.6218 5.6253 5.6259 5.7673 5.7683 5.7718 5.7723 5.7980 5.7985 5.7995 5.7998 6.4877 6.4887 6.4956 6.5032 6.5132 6.5163 6.5191 6.5255 6.5944 6.5957 6.5974 6.5988 6.6107 6.6125 6.6161 6.6163 8.5027 8.5030 8.6983 8.6992 8.8496 8.8500 9.0485 9.0495 9.0847 9.0850 9.3293 9.3317 9.3544 9.3582 9.4539 9.4546 9.5023 9.5044 9.6925 9.6935 9.8506 9.8507 9.8594 9.8612 10.1152 10.1174 10.2005 10.2014 10.2842 10.2845 10.4253 10.4254 10.4647 10.4721 10.5897 10.5939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9998 0.9996 0.9475 0.9422 0.9350 0.9289 0.8446 0.8261 0.7851 0.7830 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4000 0.1416 ( 21280 PWs) bands (ev): -21.4658 -21.4658 -21.4651 -21.4651 -21.4632 -21.4632 -21.4625 -21.4625 -20.8797 -20.8797 -20.8796 -20.8796 -20.8671 -20.8671 -20.8668 -20.8668 -20.8340 -20.8340 -20.8327 -20.8327 -20.8217 -20.8217 -20.8200 -20.8200 -10.8921 -10.8920 -10.8914 -10.8914 -10.8717 -10.8717 -10.8708 -10.8708 -10.5870 -10.5870 -10.5861 -10.5861 -10.5639 -10.5639 -10.5630 -10.5629 -6.3140 -6.3112 -6.3069 -6.3035 -6.2988 -6.2966 -6.2903 -6.2894 -5.9307 -5.9245 -5.9177 -5.9071 -5.8726 -5.8657 -5.8482 -5.8462 -5.6480 -5.6435 -5.6209 -5.6101 -5.5927 -5.5741 -5.5573 -5.5521 -5.4499 -5.4445 -5.3920 -5.3894 -5.3605 -5.3418 -5.3304 -5.3180 -5.2313 -5.2218 -5.2011 -5.1859 -5.1627 -5.1530 -5.1064 -5.1039 -4.8271 -4.8268 -4.8097 -4.8025 -4.7975 -4.7899 -4.7777 -4.7687 -4.7355 -4.7347 -4.7290 -4.7188 -4.7108 -4.7069 -4.7016 -4.6996 -4.6268 -4.6161 -4.6028 -4.5937 -4.5906 -4.5824 -4.5745 -4.5706 -4.5505 -4.5461 -4.5384 -4.5371 -4.4841 -4.4815 -4.4795 -4.4788 1.7919 1.7919 1.7934 1.7934 1.8853 1.8853 1.8882 1.8882 3.0149 3.0158 3.0204 3.0214 3.0324 3.0340 3.0372 3.0380 3.1281 3.1281 3.1407 3.1408 3.1579 3.1594 3.1618 3.1628 3.7302 3.7315 3.7590 3.7607 3.8377 3.8395 3.8649 3.8663 3.8836 3.8864 3.9067 3.9098 3.9485 3.9488 3.9571 3.9575 4.0093 4.0097 4.0160 4.0166 4.0226 4.0231 4.0403 4.0409 5.2290 5.2300 5.2374 5.2384 5.2767 5.2771 5.2850 5.2856 5.5999 5.6018 5.6031 5.6051 5.6151 5.6157 5.6187 5.6192 5.7734 5.7748 5.7767 5.7783 5.7895 5.7910 5.7920 5.7929 6.4923 6.4943 6.4971 6.5036 6.5130 6.5145 6.5162 6.5209 6.5941 6.5949 6.5971 6.5976 6.6112 6.6122 6.6156 6.6157 8.5386 8.5391 8.6285 8.6294 8.9008 8.9018 9.0021 9.0029 9.1386 9.1406 9.2716 9.2736 9.4284 9.4313 9.5308 9.5341 9.6242 9.6248 9.7131 9.7179 9.8415 9.8437 9.8633 9.8655 10.0230 10.0250 10.0622 10.0660 10.1138 10.1187 10.2269 10.2304 10.6127 10.6158 10.6575 10.6584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9998 0.9998 0.9486 0.9453 0.9364 0.9341 0.8391 0.8299 0.7917 0.7898 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.6337 ev ! total energy = -1372.23426303 Ry Harris-Foulkes estimate = -1372.23426304 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -460.76037228 Ry hartree contribution = 350.70960503 Ry xc contribution = -458.99389880 Ry ewald contribution = -803.18541506 Ry smearing contrib. (-TS) = -0.00418193 Ry convergence has been achieved in 15 iterations Writing output data file Rb3NiO2.save init_run : 19.60s CPU 13.76s WALL ( 1 calls) electrons : 711.28s CPU 527.00s WALL ( 1 calls) Called by init_run: wfcinit : 16.47s CPU 11.67s WALL ( 1 calls) potinit : 0.32s CPU 0.29s WALL ( 1 calls) Called by electrons: c_bands : 549.37s CPU 440.15s WALL ( 15 calls) sum_band : 142.17s CPU 74.49s WALL ( 15 calls) v_of_rho : 0.58s CPU 0.30s WALL ( 16 calls) v_h : 0.02s CPU 0.02s WALL ( 16 calls) v_xc : 0.55s CPU 0.28s WALL ( 16 calls) newd : 18.87s CPU 11.55s WALL ( 16 calls) mix_rho : 0.50s CPU 0.26s WALL ( 15 calls) Called by c_bands: init_us_2 : 3.06s CPU 1.65s WALL ( 372 calls) cegterg : 511.37s CPU 420.25s WALL ( 180 calls) Called by sum_band: sum_band:bec : 13.54s CPU 6.89s WALL ( 180 calls) addusdens : 11.98s CPU 7.69s WALL ( 15 calls) Called by *egterg: h_psi : 306.05s CPU 213.83s WALL ( 928 calls) s_psi : 39.05s CPU 39.05s WALL ( 928 calls) g_psi : 0.73s CPU 0.71s WALL ( 736 calls) cdiaghg : 101.66s CPU 103.16s WALL ( 916 calls) cegterg:over : 25.20s CPU 25.19s WALL ( 736 calls) cegterg:upda : 22.64s CPU 22.95s WALL ( 736 calls) cegterg:last : 8.64s CPU 8.71s WALL ( 180 calls) cdiaghg:chol : 6.88s CPU 7.01s WALL ( 916 calls) cdiaghg:inve : 5.17s CPU 5.25s WALL ( 916 calls) cdiaghg:para : 10.28s CPU 10.44s WALL ( 1832 calls) Called by h_psi: h_psi:vloc : 237.45s CPU 145.80s WALL ( 928 calls) h_psi:vnl : 65.95s CPU 66.12s WALL ( 928 calls) add_vuspsi : 33.62s CPU 33.82s WALL ( 928 calls) General routines calbec : 68.16s CPU 50.50s WALL ( 1108 calls) fft : 2.73s CPU 1.42s WALL ( 480 calls) ffts : 0.28s CPU 0.15s WALL ( 124 calls) fftw : 290.99s CPU 169.16s WALL ( 529700 calls) interpolate : 0.62s CPU 0.33s WALL ( 124 calls) Parallel routines fft_scatter : 93.39s CPU 65.09s WALL ( 530304 calls) PWSCF : 12m21.47s CPU 9m33.17s WALL This run was terminated on: 1:32:45 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=