Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:23:59 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 105 64 17 6947 3344 481 Max 106 65 18 6952 3357 486 Sum 3791 2333 641 250141 120613 17433 bravais-lattice index = 14 lattice parameter (alat) = 10.6505 a.u. unit-cell volume = 2527.4079 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 160.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 325.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.650496 celldm(2)= 1.294535 celldm(3)= 1.616040 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 1.294535 0.000000 ) a(3) = ( 0.000000 0.000000 1.616040 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.772478 -0.000000 ) b(3) = ( 0.000000 0.000000 0.618797 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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. # 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 F 7.00 18.99840 F( 1.00) B 3.00 10.81100 B( 1.00) Rb 9.00 85.46780 Rb( 1.00) 8 Sym. Ops., with 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6472676 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8080199 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6472676 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8080199 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6472676 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8080199 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6472676 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8080199 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 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 C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2062656), wk = 0.0333333 k( 3) = ( 0.0000000 0.1931195 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.1931195 0.2062656), wk = 0.0666667 k( 5) = ( 0.0000000 -0.3862390 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.3862390 0.2062656), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.2062656), wk = 0.0666667 k( 9) = ( 0.2000000 0.1931195 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.1931195 0.2062656), wk = 0.1333333 k( 11) = ( 0.2000000 -0.3862390 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.3862390 0.2062656), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.2062656), wk = 0.0666667 k( 15) = ( 0.4000000 0.1931195 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.1931195 0.2062656), wk = 0.1333333 k( 17) = ( 0.4000000 -0.3862390 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.3862390 0.2062656), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0666667 k( 9) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.1333333 k( 11) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.1333333 k( 17) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 250141 G-vectors FFT dimensions: ( 64, 80, 100) Smooth grid: 120613 G-vectors FFT dimensions: ( 48, 64, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.54 Mb ( 866, 192) NL pseudopotentials 2.75 Mb ( 433, 416) Each V/rho on FFT grid 0.23 Mb ( 15360) Each G-vector array 0.05 Mb ( 6950) G-vector shells 0.03 Mb ( 3403) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.15 Mb ( 866, 768) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 2.44 Mb ( 416, 2, 192) Arrays for rho mixing 1.88 Mb ( 15360, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 159.90748, renormalised to 160.00000 Starting wfc are 224 randomized atomic wfcs total cpu time spent up to now is 10.0 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 total cpu time spent up to now is 45.6 secs total energy = -1043.34606071 Ry Harris-Foulkes estimate = -1044.59425185 Ry estimated scf accuracy < 1.83686332 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 3.6 total cpu time spent up to now is 72.5 secs total energy = -1043.81902449 Ry Harris-Foulkes estimate = -1044.40817141 Ry estimated scf accuracy < 1.13515831 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.09E-04, avg # of iterations = 2.0 total cpu time spent up to now is 93.6 secs total energy = -1044.06487829 Ry Harris-Foulkes estimate = -1044.06518476 Ry estimated scf accuracy < 0.01188505 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-06, avg # of iterations = 7.9 total cpu time spent up to now is 135.7 secs total energy = -1044.06732590 Ry Harris-Foulkes estimate = -1044.06802026 Ry estimated scf accuracy < 0.00128910 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.06E-07, avg # of iterations = 2.1 total cpu time spent up to now is 157.1 secs total energy = -1044.06769000 Ry Harris-Foulkes estimate = -1044.06776771 Ry estimated scf accuracy < 0.00019896 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 2.0 total cpu time spent up to now is 177.4 secs total energy = -1044.06773478 Ry Harris-Foulkes estimate = -1044.06773316 Ry estimated scf accuracy < 0.00000537 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-09, avg # of iterations = 2.2 total cpu time spent up to now is 200.4 secs total energy = -1044.06773591 Ry Harris-Foulkes estimate = -1044.06773643 Ry estimated scf accuracy < 0.00000130 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.10E-10, avg # of iterations = 2.0 total cpu time spent up to now is 221.8 secs total energy = -1044.06773620 Ry Harris-Foulkes estimate = -1044.06773627 Ry estimated scf accuracy < 0.00000015 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.36E-11, avg # of iterations = 2.0 total cpu time spent up to now is 243.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15127 PWs) bands (ev): -22.8849 -22.8849 -22.7658 -22.7658 -22.7525 -22.7525 -22.7474 -22.7474 -22.2949 -22.2949 -22.2944 -22.2944 -22.2897 -22.2897 -22.2013 -22.2013 -21.2511 -21.2511 -21.2475 -21.2475 -21.2421 -21.2421 -21.2361 -21.2361 -21.2298 -21.2298 -21.2286 -21.2286 -21.2281 -21.2281 -21.2219 -21.2219 -20.5647 -20.5647 -20.5572 -20.5572 -20.5407 -20.5407 -20.5404 -20.5404 -7.1433 -7.1433 -7.1361 -7.1361 -7.0867 -7.0867 -7.0172 -7.0172 -6.4895 -6.4895 -6.4413 -6.4413 -6.3191 -6.3191 -6.3021 -6.3021 -6.2418 -6.2418 -6.2203 -6.2203 -6.1853 -6.1853 -6.1545 -6.1545 -6.0013 -6.0013 -5.8030 -5.8030 -5.6908 -5.6908 -5.5079 -5.5079 -4.6943 -4.6943 -4.6745 -4.6745 -4.6247 -4.6247 -4.5923 -4.5923 -4.5093 -4.5093 -4.5021 -4.5021 -4.4882 -4.4882 -4.4622 -4.4622 -4.3946 -4.3946 -4.3129 -4.3129 -4.2614 -4.2614 -4.1942 -4.1942 -2.2807 -2.2807 -2.2560 -2.2560 -2.1924 -2.1924 -2.1911 -2.1911 -2.1422 -2.1422 -2.0944 -2.0944 -2.0740 -2.0740 -2.0567 -2.0567 -1.8229 -1.8229 -1.7277 -1.7277 -1.6876 -1.6876 -1.6554 -1.6554 -1.5913 -1.5913 -1.5312 -1.5312 -1.4162 -1.4162 -1.3549 -1.3549 -1.3520 -1.3520 -1.3243 -1.3243 -1.2311 -1.2311 -1.1939 -1.1939 -0.7571 -0.7571 -0.6990 -0.6990 -0.6919 -0.6919 -0.6093 -0.6093 -0.5064 -0.5064 -0.4883 -0.4883 -0.4882 -0.4882 -0.4049 -0.4049 -0.3994 -0.3994 -0.3773 -0.3773 -0.3735 -0.3735 -0.3373 -0.3373 7.4598 7.4598 9.4483 9.4483 9.7546 9.7546 9.7936 9.7936 10.4752 10.4752 10.5095 10.5095 10.6251 10.6251 10.7405 10.7405 10.9669 10.9669 11.0454 11.0454 11.1987 11.1987 11.3412 11.3412 11.3583 11.3583 11.8679 11.8680 11.8870 11.8870 11.8957 11.8957 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2063 ( 15085 PWs) bands (ev): -22.8623 -22.8623 -22.8080 -22.8080 -22.7468 -22.7468 -22.7392 -22.7392 -22.2977 -22.2977 -22.2924 -22.2924 -22.2640 -22.2640 -22.2205 -22.2205 -21.2503 -21.2503 -21.2484 -21.2484 -21.2397 -21.2397 -21.2367 -21.2367 -21.2295 -21.2295 -21.2289 -21.2289 -21.2275 -21.2275 -21.2245 -21.2245 -20.5587 -20.5587 -20.5530 -20.5530 -20.5467 -20.5467 -20.5446 -20.5446 -7.1305 -7.1305 -7.1177 -7.1177 -7.0898 -7.0898 -7.0450 -7.0450 -6.4611 -6.4611 -6.4275 -6.4275 -6.3190 -6.3190 -6.3158 -6.3158 -6.2960 -6.2960 -6.2500 -6.2500 -6.2018 -6.2018 -6.1789 -6.1789 -5.8419 -5.8419 -5.7767 -5.7767 -5.7076 -5.7076 -5.5938 -5.5938 -4.6891 -4.6891 -4.6791 -4.6791 -4.5976 -4.5976 -4.5419 -4.5419 -4.5363 -4.5363 -4.4956 -4.4956 -4.4813 -4.4813 -4.4676 -4.4676 -4.4009 -4.4009 -4.3511 -4.3511 -4.2532 -4.2532 -4.2247 -4.2247 -2.2648 -2.2648 -2.2249 -2.2249 -2.2200 -2.2200 -2.1706 -2.1706 -2.1580 -2.1580 -2.0951 -2.0951 -2.0838 -2.0838 -2.0697 -2.0697 -1.7263 -1.7263 -1.6898 -1.6898 -1.6482 -1.6482 -1.6250 -1.6250 -1.5968 -1.5968 -1.5344 -1.5344 -1.4349 -1.4349 -1.3956 -1.3956 -1.3839 -1.3839 -1.3297 -1.3297 -1.2935 -1.2935 -1.2389 -1.2389 -0.7428 -0.7428 -0.7139 -0.7139 -0.6627 -0.6627 -0.6215 -0.6215 -0.4812 -0.4812 -0.4690 -0.4690 -0.4524 -0.4524 -0.4322 -0.4322 -0.4078 -0.4078 -0.3953 -0.3953 -0.3827 -0.3827 -0.3516 -0.3516 7.7883 7.7883 8.6276 8.6276 9.8727 9.8727 9.9804 9.9804 10.3989 10.3989 10.5217 10.5217 10.8081 10.8081 10.8116 10.8116 10.9598 10.9598 11.0519 11.0519 11.1682 11.1682 11.3536 11.3536 11.4044 11.4044 11.7028 11.7028 11.9775 11.9775 12.2645 12.2652 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1931-0.0000 ( 15055 PWs) bands (ev): -22.8647 -22.8647 -22.7723 -22.7723 -22.7570 -22.7570 -22.7459 -22.7459 -22.2998 -22.2998 -22.2993 -22.2993 -22.2847 -22.2847 -22.2206 -22.2206 -21.2500 -21.2500 -21.2474 -21.2474 -21.2366 -21.2366 -21.2303 -21.2303 -21.2299 -21.2299 -21.2294 -21.2294 -21.2268 -21.2268 -21.2197 -21.2197 -20.5640 -20.5640 -20.5587 -20.5587 -20.5405 -20.5405 -20.5403 -20.5403 -7.1436 -7.1436 -7.1320 -7.1320 -7.0907 -7.0907 -7.0405 -7.0405 -6.4910 -6.4910 -6.4455 -6.4455 -6.3518 -6.3518 -6.3048 -6.3048 -6.2797 -6.2797 -6.2463 -6.2463 -6.2257 -6.2257 -6.1656 -6.1656 -5.8455 -5.8455 -5.7565 -5.7565 -5.6733 -5.6733 -5.5378 -5.5378 -4.6578 -4.6578 -4.6443 -4.6443 -4.5942 -4.5942 -4.5802 -4.5802 -4.5141 -4.5141 -4.5054 -4.5054 -4.4953 -4.4953 -4.4836 -4.4836 -4.4338 -4.4338 -4.3215 -4.3215 -4.2833 -4.2833 -4.1960 -4.1960 -2.2855 -2.2855 -2.2465 -2.2465 -2.2401 -2.2401 -2.1396 -2.1396 -2.1295 -2.1295 -2.1038 -2.1038 -2.0592 -2.0592 -2.0280 -2.0280 -1.8345 -1.8345 -1.7071 -1.7071 -1.6725 -1.6725 -1.6091 -1.6091 -1.5911 -1.5911 -1.5619 -1.5619 -1.4161 -1.4161 -1.3862 -1.3862 -1.3584 -1.3584 -1.3303 -1.3303 -1.2876 -1.2876 -1.2304 -1.2304 -0.7620 -0.7620 -0.7414 -0.7414 -0.6507 -0.6507 -0.6191 -0.6191 -0.5049 -0.5049 -0.4877 -0.4877 -0.4807 -0.4807 -0.4145 -0.4145 -0.3866 -0.3866 -0.3733 -0.3733 -0.3671 -0.3671 -0.3392 -0.3392 7.7480 7.7480 9.4221 9.4221 9.5703 9.5703 9.7368 9.7368 10.1238 10.1238 10.4777 10.4777 10.8087 10.8087 10.9174 10.9174 10.9604 10.9604 11.1745 11.1745 11.2442 11.2442 11.4549 11.4549 11.4952 11.4952 11.8566 11.8566 11.8775 11.8775 11.9536 11.9536 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1931 0.2063 ( 15068 PWs) bands (ev): -22.8441 -22.8441 -22.7962 -22.7962 -22.7599 -22.7599 -22.7452 -22.7452 -22.2991 -22.2991 -22.2914 -22.2914 -22.2719 -22.2719 -22.2363 -22.2363 -21.2493 -21.2493 -21.2480 -21.2480 -21.2343 -21.2343 -21.2309 -21.2309 -21.2301 -21.2301 -21.2296 -21.2296 -21.2258 -21.2258 -21.2223 -21.2223 -20.5582 -20.5582 -20.5541 -20.5541 -20.5464 -20.5464 -20.5449 -20.5449 -7.1279 -7.1279 -7.1183 -7.1183 -7.0959 -7.0959 -7.0632 -7.0632 -6.4625 -6.4625 -6.4310 -6.4310 -6.3674 -6.3674 -6.3481 -6.3481 -6.2857 -6.2857 -6.2539 -6.2539 -6.2176 -6.2176 -6.1745 -6.1745 -5.7713 -5.7713 -5.7371 -5.7371 -5.6884 -5.6884 -5.6036 -5.6036 -4.6543 -4.6543 -4.6474 -4.6474 -4.5793 -4.5793 -4.5455 -4.5455 -4.5112 -4.5112 -4.5052 -4.5052 -4.4964 -4.4964 -4.4789 -4.4789 -4.4197 -4.4197 -4.3323 -4.3323 -4.3002 -4.3002 -4.2372 -4.2372 -2.2723 -2.2723 -2.2484 -2.2484 -2.2147 -2.2147 -2.1637 -2.1637 -2.1291 -2.1291 -2.0887 -2.0887 -2.0816 -2.0816 -2.0428 -2.0428 -1.7474 -1.7474 -1.6731 -1.6731 -1.6447 -1.6447 -1.6211 -1.6211 -1.5766 -1.5766 -1.5443 -1.5443 -1.4383 -1.4383 -1.4251 -1.4251 -1.3811 -1.3811 -1.3449 -1.3449 -1.3175 -1.3175 -1.2667 -1.2667 -0.7500 -0.7500 -0.7399 -0.7399 -0.6442 -0.6442 -0.6276 -0.6276 -0.4825 -0.4825 -0.4642 -0.4642 -0.4512 -0.4512 -0.4307 -0.4307 -0.4030 -0.4030 -0.3955 -0.3955 -0.3747 -0.3747 -0.3530 -0.3530 8.0530 8.0530 8.8237 8.8237 9.6010 9.6010 9.8167 9.8167 10.1917 10.1917 10.3698 10.3698 10.9026 10.9026 10.9764 10.9764 11.0187 11.0187 11.1037 11.1037 11.2392 11.2392 11.4024 11.4024 11.4532 11.4532 11.6128 11.6128 11.8975 11.8975 12.0610 12.0611 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3862 0.0000 ( 15060 PWs) bands (ev): -22.8166 -22.8166 -22.8166 -22.8166 -22.7481 -22.7481 -22.7481 -22.7481 -22.3045 -22.3045 -22.3045 -22.3045 -22.2596 -22.2596 -22.2596 -22.2596 -21.2480 -21.2480 -21.2480 -21.2480 -21.2305 -21.2305 -21.2305 -21.2305 -21.2284 -21.2284 -21.2284 -21.2284 -21.2207 -21.2207 -21.2207 -21.2207 -20.5618 -20.5618 -20.5618 -20.5618 -20.5403 -20.5403 -20.5403 -20.5403 -7.1346 -7.1346 -7.1346 -7.1346 -7.0808 -7.0808 -7.0808 -7.0808 -6.4697 -6.4697 -6.4697 -6.4697 -6.3766 -6.3766 -6.3766 -6.3766 -6.2622 -6.2622 -6.2622 -6.2622 -6.1973 -6.1973 -6.1973 -6.1973 -5.7135 -5.7135 -5.7135 -5.7135 -5.6255 -5.6255 -5.6255 -5.6255 -4.5886 -4.5886 -4.5886 -4.5886 -4.5658 -4.5658 -4.5658 -4.5658 -4.5548 -4.5548 -4.5548 -4.5548 -4.4931 -4.4931 -4.4931 -4.4931 -4.4190 -4.4190 -4.4190 -4.4190 -4.2331 -4.2331 -4.2331 -4.2331 -2.2799 -2.2799 -2.2799 -2.2799 -2.2046 -2.2046 -2.2046 -2.2046 -2.0844 -2.0844 -2.0844 -2.0844 -2.0192 -2.0192 -2.0192 -2.0192 -1.7452 -1.7452 -1.7452 -1.7452 -1.6471 -1.6471 -1.6471 -1.6471 -1.5535 -1.5535 -1.5535 -1.5535 -1.4631 -1.4631 -1.4631 -1.4631 -1.3590 -1.3590 -1.3590 -1.3590 -1.2732 -1.2732 -1.2732 -1.2732 -0.7548 -0.7548 -0.7548 -0.7548 -0.6498 -0.6498 -0.6498 -0.6498 -0.4818 -0.4818 -0.4818 -0.4818 -0.4490 -0.4490 -0.4490 -0.4490 -0.3771 -0.3771 -0.3771 -0.3771 -0.3486 -0.3486 -0.3486 -0.3486 8.5015 8.5015 8.5015 8.5015 9.7179 9.7179 9.7179 9.7179 10.2728 10.2728 10.2728 10.2728 10.8606 10.8606 10.8606 10.8606 11.3675 11.3675 11.3675 11.3675 11.3979 11.3979 11.3979 11.3979 11.5455 11.5455 11.5455 11.5455 11.5621 11.5621 11.5621 11.5621 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3862 0.2063 ( 15042 PWs) bands (ev): -22.8026 -22.8026 -22.8026 -22.8026 -22.7647 -22.7647 -22.7647 -22.7647 -22.2946 -22.2946 -22.2946 -22.2946 -22.2667 -22.2667 -22.2667 -22.2667 -21.2480 -21.2480 -21.2480 -21.2480 -21.2306 -21.2306 -21.2306 -21.2306 -21.2265 -21.2265 -21.2265 -21.2265 -21.2226 -21.2226 -21.2226 -21.2226 -20.5565 -20.5565 -20.5565 -20.5565 -20.5456 -20.5456 -20.5456 -20.5456 -7.1208 -7.1208 -7.1208 -7.1208 -7.0934 -7.0934 -7.0934 -7.0934 -6.4453 -6.4453 -6.4453 -6.4453 -6.3996 -6.3996 -6.3996 -6.3996 -6.2473 -6.2473 -6.2473 -6.2473 -6.2186 -6.2186 -6.2186 -6.2186 -5.6966 -5.6966 -5.6966 -5.6966 -5.6485 -5.6485 -5.6485 -5.6485 -4.5887 -4.5887 -4.5887 -4.5887 -4.5588 -4.5588 -4.5588 -4.5588 -4.5386 -4.5386 -4.5386 -4.5386 -4.4915 -4.4915 -4.4915 -4.4915 -4.3885 -4.3885 -4.3885 -4.3885 -4.2821 -4.2821 -4.2821 -4.2821 -2.2730 -2.2730 -2.2730 -2.2730 -2.1931 -2.1931 -2.1931 -2.1931 -2.0980 -2.0980 -2.0980 -2.0980 -2.0307 -2.0307 -2.0307 -2.0307 -1.6927 -1.6927 -1.6927 -1.6927 -1.6388 -1.6388 -1.6388 -1.6388 -1.5756 -1.5756 -1.5756 -1.5756 -1.4553 -1.4553 -1.4553 -1.4553 -1.3685 -1.3685 -1.3685 -1.3685 -1.3040 -1.3040 -1.3040 -1.3040 -0.7513 -0.7513 -0.7513 -0.7513 -0.6459 -0.6459 -0.6459 -0.6459 -0.4634 -0.4634 -0.4634 -0.4634 -0.4397 -0.4397 -0.4397 -0.4397 -0.3980 -0.3980 -0.3980 -0.3980 -0.3618 -0.3618 -0.3618 -0.3618 8.7367 8.7367 8.7367 8.7367 9.3689 9.3689 9.3689 9.3689 10.1922 10.1922 10.1922 10.1922 11.0092 11.0092 11.0092 11.0092 11.3708 11.3708 11.3708 11.3708 11.4108 11.4108 11.4108 11.4108 11.4494 11.4494 11.4494 11.4494 11.5049 11.5049 11.5049 11.5049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.0000 ( 15086 PWs) bands (ev): -22.8612 -22.8612 -22.7613 -22.7613 -22.7482 -22.7482 -22.7463 -22.7463 -22.3064 -22.3064 -22.2942 -22.2942 -22.2938 -22.2938 -22.2286 -22.2286 -21.2517 -21.2517 -21.2485 -21.2485 -21.2422 -21.2422 -21.2343 -21.2343 -21.2285 -21.2285 -21.2276 -21.2276 -21.2268 -21.2268 -21.2211 -21.2211 -20.5643 -20.5643 -20.5580 -20.5580 -20.5406 -20.5406 -20.5403 -20.5403 -7.1253 -7.1253 -7.1178 -7.1178 -7.0867 -7.0867 -7.0301 -7.0301 -6.4508 -6.4508 -6.3978 -6.3978 -6.3065 -6.3065 -6.2942 -6.2942 -6.2738 -6.2738 -6.2441 -6.2441 -6.2058 -6.2058 -6.1876 -6.1876 -5.8959 -5.8959 -5.7571 -5.7571 -5.7146 -5.7146 -5.5616 -5.5616 -4.7183 -4.7183 -4.6770 -4.6770 -4.5759 -4.5759 -4.5571 -4.5571 -4.5274 -4.5274 -4.5144 -4.5144 -4.4972 -4.4972 -4.4895 -4.4895 -4.4016 -4.4016 -4.2980 -4.2980 -4.2895 -4.2895 -4.2059 -4.2059 -2.2693 -2.2693 -2.2463 -2.2463 -2.2291 -2.2291 -2.1868 -2.1868 -2.1521 -2.1521 -2.0973 -2.0973 -2.0802 -2.0802 -2.0603 -2.0603 -1.7431 -1.7431 -1.6933 -1.6933 -1.6595 -1.6595 -1.6431 -1.6431 -1.6330 -1.6330 -1.5488 -1.5488 -1.4173 -1.4173 -1.3973 -1.3973 -1.3780 -1.3780 -1.3578 -1.3578 -1.2567 -1.2567 -1.2157 -1.2157 -0.7572 -0.7572 -0.7070 -0.7070 -0.6614 -0.6614 -0.6305 -0.6305 -0.5285 -0.5285 -0.4993 -0.4993 -0.4857 -0.4857 -0.4416 -0.4416 -0.4009 -0.4009 -0.3782 -0.3782 -0.3591 -0.3591 -0.3458 -0.3458 7.7776 7.7776 9.6516 9.6516 9.8419 9.8419 9.8643 9.8643 10.4866 10.4866 10.5129 10.5129 10.5939 10.5939 10.6081 10.6081 11.0087 11.0087 11.0377 11.0377 11.2627 11.2627 11.2887 11.2887 11.2930 11.2931 11.6714 11.6714 11.7723 11.7723 12.0286 12.0286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000 0.2063 ( 15088 PWs) bands (ev): -22.8417 -22.8417 -22.7959 -22.7959 -22.7440 -22.7440 -22.7391 -22.7391 -22.3045 -22.3045 -22.3005 -22.3005 -22.2722 -22.2722 -22.2419 -22.2419 -21.2512 -21.2512 -21.2457 -21.2457 -21.2411 -21.2411 -21.2348 -21.2348 -21.2310 -21.2310 -21.2280 -21.2280 -21.2252 -21.2252 -21.2240 -21.2240 -20.5583 -20.5583 -20.5536 -20.5536 -20.5465 -20.5465 -20.5447 -20.5447 -7.1178 -7.1178 -7.1073 -7.1073 -7.0871 -7.0871 -7.0496 -7.0496 -6.4343 -6.4343 -6.3994 -6.3994 -6.3090 -6.3090 -6.2968 -6.2968 -6.2862 -6.2862 -6.2627 -6.2627 -6.2068 -6.2068 -6.1887 -6.1887 -5.8114 -5.8114 -5.7571 -5.7571 -5.7176 -5.7176 -5.6276 -5.6276 -4.7089 -4.7089 -4.6833 -4.6833 -4.5514 -4.5514 -4.5389 -4.5389 -4.5275 -4.5275 -4.5115 -4.5115 -4.5051 -4.5051 -4.4839 -4.4839 -4.3967 -4.3967 -4.3348 -4.3348 -4.2785 -4.2785 -4.2386 -4.2386 -2.2774 -2.2774 -2.2762 -2.2762 -2.1667 -2.1667 -2.1628 -2.1628 -2.1449 -2.1449 -2.1001 -2.1001 -2.0761 -2.0761 -2.0692 -2.0692 -1.7185 -1.7185 -1.6760 -1.6760 -1.6518 -1.6518 -1.6192 -1.6192 -1.5908 -1.5908 -1.5517 -1.5517 -1.4921 -1.4921 -1.4384 -1.4384 -1.3740 -1.3740 -1.3393 -1.3393 -1.2934 -1.2934 -1.2534 -1.2534 -0.7445 -0.7445 -0.7196 -0.7196 -0.6466 -0.6466 -0.6315 -0.6315 -0.5068 -0.5068 -0.4803 -0.4803 -0.4615 -0.4615 -0.4441 -0.4441 -0.4192 -0.4192 -0.4024 -0.4024 -0.3664 -0.3664 -0.3552 -0.3552 8.0794 8.0794 8.8557 8.8557 9.9533 9.9533 10.0994 10.0994 10.3493 10.3493 10.4324 10.4324 10.7617 10.7617 10.8069 10.8069 11.0167 11.0167 11.0588 11.0588 11.2092 11.2092 11.2814 11.2814 11.4390 11.4390 11.5230 11.5230 11.9226 11.9226 11.9481 11.9481 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1931-0.0000 ( 15089 PWs) bands (ev): -22.8427 -22.8427 -22.7636 -22.7636 -22.7532 -22.7532 -22.7445 -22.7445 -22.3045 -22.3045 -22.2992 -22.2992 -22.2984 -22.2984 -22.2473 -22.2473 -21.2507 -21.2507 -21.2477 -21.2477 -21.2384 -21.2384 -21.2286 -21.2286 -21.2272 -21.2272 -21.2268 -21.2268 -21.2267 -21.2267 -21.2196 -21.2196 -20.5638 -20.5638 -20.5593 -20.5593 -20.5403 -20.5403 -20.5401 -20.5401 -7.1265 -7.1265 -7.1145 -7.1145 -7.0930 -7.0930 -7.0512 -7.0512 -6.4535 -6.4535 -6.4064 -6.4064 -6.3602 -6.3602 -6.3187 -6.3187 -6.2787 -6.2787 -6.2489 -6.2489 -6.2286 -6.2286 -6.1641 -6.1641 -5.8004 -5.8004 -5.7232 -5.7232 -5.6849 -5.6849 -5.5787 -5.5787 -4.6842 -4.6842 -4.6490 -4.6490 -4.5601 -4.5601 -4.5510 -4.5510 -4.5440 -4.5440 -4.5200 -4.5200 -4.5036 -4.5036 -4.4895 -4.4895 -4.4388 -4.4388 -4.3461 -4.3461 -4.2675 -4.2675 -4.2013 -4.2013 -2.2882 -2.2882 -2.2598 -2.2598 -2.2077 -2.2077 -2.1603 -2.1603 -2.1342 -2.1342 -2.1078 -2.1078 -2.0863 -2.0863 -2.0220 -2.0220 -1.7558 -1.7558 -1.6944 -1.6944 -1.6736 -1.6736 -1.6366 -1.6366 -1.5922 -1.5922 -1.5688 -1.5688 -1.4335 -1.4335 -1.4116 -1.4116 -1.3896 -1.3896 -1.3501 -1.3501 -1.2910 -1.2910 -1.2490 -1.2490 -0.7442 -0.7442 -0.7392 -0.7392 -0.6621 -0.6621 -0.6298 -0.6298 -0.5258 -0.5258 -0.4838 -0.4838 -0.4804 -0.4804 -0.4293 -0.4293 -0.4137 -0.4137 -0.3817 -0.3817 -0.3501 -0.3501 -0.3444 -0.3444 8.0456 8.0456 9.5911 9.5911 9.7639 9.7639 9.8512 9.8512 10.1467 10.1467 10.3996 10.3996 10.6750 10.6750 10.9116 10.9116 10.9274 10.9274 11.0398 11.0398 11.2332 11.2332 11.3299 11.3299 11.5439 11.5439 11.7374 11.7374 11.8329 11.8329 12.0073 12.0074 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1931 0.2063 ( 15083 PWs) bands (ev): -22.8252 -22.8252 -22.7852 -22.7852 -22.7537 -22.7537 -22.7431 -22.7431 -22.3053 -22.3053 -22.3026 -22.3026 -22.2809 -22.2809 -22.2573 -22.2573 -21.2494 -21.2494 -21.2455 -21.2455 -21.2378 -21.2378 -21.2310 -21.2310 -21.2293 -21.2293 -21.2278 -21.2278 -21.2237 -21.2237 -21.2213 -21.2213 -20.5579 -20.5579 -20.5545 -20.5545 -20.5462 -20.5462 -20.5449 -20.5449 -7.1171 -7.1171 -7.1083 -7.1083 -7.0938 -7.0938 -7.0661 -7.0661 -6.4377 -6.4377 -6.4068 -6.4068 -6.3619 -6.3619 -6.3391 -6.3391 -6.2777 -6.2777 -6.2488 -6.2488 -6.2194 -6.2194 -6.1756 -6.1756 -5.7545 -5.7545 -5.7190 -5.7190 -5.6897 -5.6897 -5.6281 -5.6281 -4.6782 -4.6782 -4.6548 -4.6548 -4.5465 -4.5465 -4.5432 -4.5432 -4.5326 -4.5326 -4.5258 -4.5258 -4.5013 -4.5013 -4.4724 -4.4724 -4.4154 -4.4154 -4.3246 -4.3246 -4.3144 -4.3144 -4.2465 -4.2465 -2.2835 -2.2835 -2.2705 -2.2705 -2.1876 -2.1876 -2.1528 -2.1528 -2.1286 -2.1286 -2.1178 -2.1178 -2.0628 -2.0628 -2.0300 -2.0300 -1.7454 -1.7454 -1.7155 -1.7155 -1.6318 -1.6318 -1.5939 -1.5939 -1.5810 -1.5810 -1.5588 -1.5588 -1.4910 -1.4910 -1.4359 -1.4359 -1.3763 -1.3763 -1.3498 -1.3498 -1.3195 -1.3195 -1.2809 -1.2809 -0.7394 -0.7394 -0.7355 -0.7355 -0.6531 -0.6531 -0.6368 -0.6368 -0.5038 -0.5038 -0.4723 -0.4723 -0.4588 -0.4588 -0.4376 -0.4376 -0.4167 -0.4167 -0.3970 -0.3970 -0.3687 -0.3687 -0.3568 -0.3568 8.3256 8.3256 9.0346 9.0346 9.7877 9.7877 9.9458 9.9458 10.1694 10.1694 10.3414 10.3414 10.7958 10.7958 10.8493 10.8493 10.9425 10.9425 11.0214 11.0214 11.3005 11.3005 11.3487 11.3487 11.4449 11.4449 11.6395 11.6395 11.8925 11.8925 11.9847 11.9848 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3862 0.0000 ( 15090 PWs) bands (ev): -22.8000 -22.8000 -22.8000 -22.8000 -22.7456 -22.7456 -22.7456 -22.7456 -22.3039 -22.3039 -22.3039 -22.3039 -22.2839 -22.2839 -22.2839 -22.2839 -21.2487 -21.2487 -21.2487 -21.2487 -21.2311 -21.2311 -21.2311 -21.2311 -21.2258 -21.2258 -21.2258 -21.2258 -21.2199 -21.2199 -21.2199 -21.2199 -20.5620 -20.5620 -20.5620 -20.5620 -20.5400 -20.5400 -20.5400 -20.5400 -7.1193 -7.1193 -7.1163 -7.1163 -7.0930 -7.0930 -7.0818 -7.0818 -6.4386 -6.4386 -6.4284 -6.4284 -6.3855 -6.3855 -6.3834 -6.3834 -6.2614 -6.2614 -6.2557 -6.2557 -6.2047 -6.2047 -6.1843 -6.1843 -5.6877 -5.6877 -5.6767 -5.6767 -5.6491 -5.6491 -5.6468 -5.6468 -4.6180 -4.6180 -4.6120 -4.6120 -4.5850 -4.5850 -4.5737 -4.5737 -4.5422 -4.5422 -4.5350 -4.5350 -4.4973 -4.4973 -4.4896 -4.4896 -4.4301 -4.4301 -4.4219 -4.4219 -4.2317 -4.2317 -4.2224 -4.2224 -2.2924 -2.2924 -2.2893 -2.2893 -2.1722 -2.1722 -2.1711 -2.1711 -2.1136 -2.1136 -2.1087 -2.1087 -2.0282 -2.0282 -2.0248 -2.0248 -1.7066 -1.7066 -1.7041 -1.7041 -1.6921 -1.6921 -1.6891 -1.6891 -1.5766 -1.5766 -1.5706 -1.5706 -1.4502 -1.4502 -1.4432 -1.4432 -1.3826 -1.3826 -1.3618 -1.3618 -1.3000 -1.3000 -1.2811 -1.2811 -0.7395 -0.7395 -0.7359 -0.7359 -0.6667 -0.6667 -0.6666 -0.6666 -0.4956 -0.4956 -0.4862 -0.4862 -0.4560 -0.4560 -0.4458 -0.4458 -0.3998 -0.3998 -0.3971 -0.3971 -0.3431 -0.3431 -0.3428 -0.3428 8.7468 8.7468 8.7471 8.7471 9.8657 9.8657 9.8707 9.8707 10.3089 10.3089 10.3101 10.3101 10.6602 10.6602 10.6659 10.6659 11.1577 11.1577 11.1620 11.1620 11.3089 11.3089 11.3102 11.3102 11.5716 11.5716 11.5717 11.5717 11.8648 11.8648 11.8664 11.8664 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3862 0.2063 ( 15080 PWs) bands (ev): -22.7887 -22.7887 -22.7887 -22.7887 -22.7582 -22.7582 -22.7582 -22.7582 -22.3018 -22.3018 -22.3018 -22.3018 -22.2845 -22.2845 -22.2845 -22.2845 -21.2466 -21.2466 -21.2466 -21.2466 -21.2336 -21.2336 -21.2336 -21.2336 -21.2243 -21.2243 -21.2243 -21.2243 -21.2209 -21.2209 -21.2209 -21.2209 -20.5565 -20.5565 -20.5565 -20.5565 -20.5455 -20.5455 -20.5455 -20.5455 -7.1131 -7.1131 -7.1086 -7.1086 -7.0981 -7.0981 -7.0894 -7.0894 -6.4290 -6.4290 -6.4182 -6.4182 -6.3945 -6.3945 -6.3881 -6.3881 -6.2550 -6.2550 -6.2423 -6.2423 -6.2180 -6.2180 -6.1981 -6.1981 -5.6841 -5.6841 -5.6784 -5.6784 -5.6568 -5.6568 -5.6557 -5.6557 -4.6126 -4.6126 -4.6089 -4.6089 -4.5880 -4.5880 -4.5842 -4.5842 -4.5222 -4.5222 -4.5145 -4.5145 -4.4920 -4.4920 -4.4871 -4.4871 -4.3912 -4.3912 -4.3889 -4.3889 -4.2843 -4.2843 -4.2781 -4.2781 -2.2812 -2.2812 -2.2793 -2.2793 -2.1807 -2.1807 -2.1807 -2.1807 -2.1157 -2.1157 -2.1134 -2.1134 -2.0167 -2.0167 -2.0149 -2.0149 -1.7552 -1.7552 -1.7521 -1.7521 -1.6252 -1.6252 -1.6216 -1.6216 -1.5591 -1.5591 -1.5472 -1.5472 -1.4717 -1.4717 -1.4611 -1.4611 -1.3780 -1.3780 -1.3636 -1.3636 -1.3261 -1.3261 -1.3109 -1.3109 -0.7361 -0.7361 -0.7343 -0.7343 -0.6622 -0.6622 -0.6622 -0.6622 -0.4822 -0.4822 -0.4749 -0.4749 -0.4495 -0.4495 -0.4400 -0.4400 -0.4057 -0.4057 -0.4025 -0.4025 -0.3631 -0.3631 -0.3630 -0.3630 8.9582 8.9582 8.9585 8.9585 9.5584 9.5584 9.5601 9.5601 10.1922 10.1922 10.1923 10.1923 10.8328 10.8328 10.8373 10.8373 11.1378 11.1378 11.1400 11.1400 11.2739 11.2739 11.2748 11.2748 11.5780 11.5780 11.5794 11.5794 11.8573 11.8573 11.8587 11.8587 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 15064 PWs) bands (ev): -22.8048 -22.8048 -22.7570 -22.7570 -22.7521 -22.7521 -22.7463 -22.7463 -22.3211 -22.3211 -22.2931 -22.2931 -22.2929 -22.2929 -22.2866 -22.2866 -21.2580 -21.2580 -21.2571 -21.2571 -21.2302 -21.2302 -21.2291 -21.2291 -21.2283 -21.2283 -21.2266 -21.2266 -21.2261 -21.2261 -21.2188 -21.2188 -20.5627 -20.5627 -20.5601 -20.5601 -20.5403 -20.5403 -20.5402 -20.5402 -7.0945 -7.0945 -7.0904 -7.0904 -7.0823 -7.0823 -7.0581 -7.0581 -6.3642 -6.3642 -6.3302 -6.3302 -6.2958 -6.2958 -6.2865 -6.2865 -6.2802 -6.2802 -6.2607 -6.2607 -6.2317 -6.2317 -6.2300 -6.2300 -5.7893 -5.7893 -5.7243 -5.7243 -5.7138 -5.7138 -5.6715 -5.6715 -4.7113 -4.7113 -4.6389 -4.6389 -4.6219 -4.6219 -4.5648 -4.5648 -4.5219 -4.5219 -4.5131 -4.5131 -4.5012 -4.5012 -4.4947 -4.4947 -4.3981 -4.3981 -4.3558 -4.3558 -4.2591 -4.2591 -4.2295 -4.2295 -2.3383 -2.3383 -2.3143 -2.3143 -2.1908 -2.1908 -2.1343 -2.1343 -2.0900 -2.0900 -2.0794 -2.0794 -2.0742 -2.0742 -2.0664 -2.0664 -1.7193 -1.7193 -1.7177 -1.7177 -1.6648 -1.6648 -1.6218 -1.6218 -1.6091 -1.6091 -1.5879 -1.5879 -1.4763 -1.4763 -1.4447 -1.4447 -1.3728 -1.3728 -1.3373 -1.3373 -1.3087 -1.3087 -1.2711 -1.2711 -0.7306 -0.7306 -0.7056 -0.7056 -0.6731 -0.6731 -0.6627 -0.6627 -0.5388 -0.5388 -0.4984 -0.4984 -0.4966 -0.4966 -0.4804 -0.4804 -0.3911 -0.3911 -0.3851 -0.3851 -0.3640 -0.3640 -0.3626 -0.3626 8.6007 8.6007 9.5194 9.5194 10.1143 10.1143 10.1325 10.1325 10.3910 10.3910 10.4132 10.4132 10.4426 10.4426 10.5924 10.5924 11.0054 11.0054 11.1691 11.1691 11.1713 11.1713 11.2449 11.2449 11.4307 11.4307 11.6294 11.6294 11.6822 11.6822 11.7257 11.7257 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.2063 ( 15078 PWs) bands (ev): -22.7935 -22.7935 -22.7686 -22.7686 -22.7530 -22.7530 -22.7461 -22.7461 -22.3146 -22.3146 -22.3014 -22.3014 -22.2899 -22.2899 -22.2874 -22.2874 -21.2518 -21.2518 -21.2471 -21.2471 -21.2368 -21.2368 -21.2322 -21.2322 -21.2294 -21.2294 -21.2264 -21.2264 -21.2260 -21.2260 -21.2242 -21.2242 -20.5570 -20.5570 -20.5552 -20.5552 -20.5459 -20.5459 -20.5452 -20.5452 -7.0927 -7.0927 -7.0887 -7.0887 -7.0839 -7.0839 -7.0645 -7.0645 -6.3707 -6.3707 -6.3545 -6.3545 -6.3101 -6.3101 -6.3069 -6.3069 -6.2477 -6.2477 -6.2451 -6.2451 -6.2136 -6.2136 -6.2062 -6.2062 -5.7678 -5.7678 -5.7344 -5.7344 -5.7205 -5.7205 -5.7002 -5.7002 -4.6968 -4.6968 -4.6533 -4.6533 -4.6184 -4.6184 -4.5849 -4.5849 -4.5133 -4.5133 -4.5056 -4.5056 -4.4960 -4.4960 -4.4862 -4.4862 -4.3698 -4.3698 -4.3274 -4.3274 -4.2987 -4.2987 -4.2661 -4.2661 -2.3109 -2.3109 -2.2597 -2.2597 -2.2446 -2.2446 -2.1586 -2.1586 -2.0871 -2.0871 -2.0749 -2.0749 -2.0715 -2.0715 -2.0653 -2.0653 -1.7199 -1.7199 -1.6815 -1.6815 -1.6762 -1.6762 -1.6317 -1.6317 -1.5719 -1.5719 -1.5602 -1.5602 -1.5007 -1.5007 -1.4666 -1.4666 -1.3700 -1.3700 -1.3507 -1.3507 -1.3254 -1.3254 -1.2980 -1.2980 -0.7221 -0.7221 -0.7095 -0.7095 -0.6672 -0.6672 -0.6625 -0.6625 -0.5188 -0.5188 -0.4946 -0.4946 -0.4874 -0.4874 -0.4770 -0.4770 -0.4011 -0.4011 -0.3932 -0.3932 -0.3753 -0.3753 -0.3670 -0.3670 8.8392 8.8392 9.4517 9.4517 9.6946 9.6946 10.0901 10.0901 10.3552 10.3552 10.3742 10.3742 10.4872 10.4872 10.5145 10.5145 11.1170 11.1170 11.2432 11.2432 11.3392 11.3392 11.4422 11.4422 11.4818 11.4818 11.5664 11.5664 11.6634 11.6634 11.7046 11.7046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1931-0.0000 ( 15108 PWs) bands (ev): -22.7926 -22.7926 -22.7575 -22.7575 -22.7478 -22.7478 -22.7435 -22.7435 -22.3285 -22.3285 -22.3054 -22.3054 -22.2972 -22.2972 -22.2949 -22.2949 -21.2567 -21.2567 -21.2556 -21.2556 -21.2276 -21.2276 -21.2275 -21.2275 -21.2254 -21.2254 -21.2245 -21.2245 -21.2232 -21.2232 -21.2192 -21.2192 -20.5628 -20.5628 -20.5610 -20.5610 -20.5400 -20.5400 -20.5399 -20.5399 -7.1033 -7.1033 -7.0929 -7.0929 -7.0867 -7.0867 -7.0697 -7.0697 -6.4035 -6.4035 -6.3900 -6.3900 -6.3219 -6.3219 -6.2794 -6.2794 -6.2613 -6.2613 -6.2550 -6.2550 -6.2279 -6.2279 -6.1864 -6.1864 -5.8077 -5.8077 -5.7494 -5.7494 -5.6342 -5.6342 -5.6011 -5.6011 -4.6862 -4.6862 -4.6282 -4.6282 -4.6131 -4.6131 -4.5688 -4.5688 -4.5368 -4.5368 -4.5324 -4.5324 -4.5023 -4.5023 -4.4812 -4.4812 -4.4331 -4.4331 -4.3922 -4.3922 -4.2365 -4.2365 -4.2117 -4.2117 -2.3411 -2.3411 -2.3208 -2.3208 -2.1610 -2.1610 -2.1398 -2.1398 -2.0980 -2.0980 -2.0751 -2.0751 -2.0561 -2.0561 -2.0385 -2.0385 -1.7681 -1.7681 -1.7587 -1.7587 -1.6534 -1.6534 -1.6245 -1.6245 -1.6144 -1.6144 -1.5963 -1.5963 -1.4519 -1.4519 -1.4396 -1.4396 -1.3713 -1.3713 -1.3491 -1.3491 -1.3246 -1.3246 -1.2952 -1.2952 -0.7202 -0.7202 -0.7096 -0.7096 -0.6812 -0.6812 -0.6694 -0.6694 -0.5333 -0.5333 -0.5035 -0.5035 -0.4780 -0.4780 -0.4647 -0.4647 -0.4099 -0.4099 -0.3969 -0.3969 -0.3523 -0.3523 -0.3498 -0.3498 8.8093 8.8093 9.5936 9.5936 10.0440 10.0440 10.1622 10.1622 10.2436 10.2436 10.2945 10.2945 10.5899 10.5899 10.6559 10.6559 10.8408 10.8408 11.0995 11.0995 11.1955 11.1955 11.2529 11.2529 11.6005 11.6005 11.6592 11.6592 11.8272 11.8272 11.8742 11.8742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1931 0.2063 ( 15094 PWs) bands (ev): -22.7827 -22.7827 -22.7616 -22.7616 -22.7528 -22.7528 -22.7449 -22.7449 -22.3214 -22.3214 -22.3064 -22.3064 -22.3020 -22.3020 -22.2961 -22.2961 -21.2499 -21.2499 -21.2463 -21.2463 -21.2347 -21.2347 -21.2303 -21.2303 -21.2267 -21.2267 -21.2252 -21.2252 -21.2241 -21.2241 -21.2217 -21.2217 -20.5571 -20.5571 -20.5557 -20.5557 -20.5457 -20.5457 -20.5451 -20.5451 -7.0996 -7.0996 -7.0917 -7.0917 -7.0896 -7.0896 -7.0741 -7.0741 -6.3946 -6.3946 -6.3794 -6.3794 -6.3493 -6.3493 -6.3202 -6.3202 -6.2478 -6.2478 -6.2321 -6.2321 -6.2154 -6.2154 -6.1910 -6.1910 -5.7551 -5.7551 -5.7230 -5.7230 -5.6648 -5.6648 -5.6483 -5.6483 -4.6762 -4.6762 -4.6403 -4.6403 -4.6156 -4.6156 -4.5915 -4.5915 -4.5182 -4.5182 -4.5087 -4.5087 -4.4995 -4.4995 -4.4769 -4.4769 -4.3909 -4.3909 -4.3578 -4.3578 -4.2881 -4.2881 -4.2633 -4.2633 -2.3098 -2.3098 -2.2749 -2.2749 -2.2258 -2.2258 -2.1695 -2.1695 -2.0934 -2.0934 -2.0809 -2.0809 -2.0482 -2.0482 -2.0387 -2.0387 -1.7553 -1.7553 -1.7205 -1.7205 -1.6817 -1.6817 -1.6440 -1.6440 -1.5632 -1.5632 -1.5455 -1.5455 -1.4767 -1.4767 -1.4540 -1.4540 -1.3728 -1.3728 -1.3602 -1.3602 -1.3410 -1.3410 -1.3187 -1.3187 -0.7155 -0.7155 -0.7100 -0.7100 -0.6752 -0.6752 -0.6695 -0.6695 -0.5136 -0.5136 -0.4931 -0.4931 -0.4783 -0.4783 -0.4670 -0.4670 -0.4077 -0.4077 -0.3960 -0.3960 -0.3731 -0.3731 -0.3650 -0.3650 9.0284 9.0284 9.5613 9.5613 9.7902 9.7902 10.1037 10.1037 10.1906 10.1906 10.3259 10.3259 10.3912 10.3912 10.5914 10.5914 10.9965 10.9965 11.0934 11.0934 11.3405 11.3405 11.4294 11.4294 11.5701 11.5701 11.6181 11.6181 11.7417 11.7418 11.8798 11.8799 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.3862-0.0000 ( 15108 PWs) bands (ev): -22.7691 -22.7691 -22.7691 -22.7691 -22.7420 -22.7420 -22.7420 -22.7420 -22.3273 -22.3273 -22.3273 -22.3273 -22.3019 -22.3019 -22.3019 -22.3019 -21.2548 -21.2548 -21.2548 -21.2548 -21.2260 -21.2260 -21.2260 -21.2260 -21.2228 -21.2228 -21.2228 -21.2228 -21.2190 -21.2190 -21.2190 -21.2190 -20.5623 -20.5623 -20.5623 -20.5623 -20.5396 -20.5396 -20.5396 -20.5396 -7.1075 -7.1075 -7.1053 -7.1053 -7.0850 -7.0850 -7.0823 -7.0823 -6.4324 -6.4324 -6.4261 -6.4261 -6.3089 -6.3089 -6.3031 -6.3031 -6.2599 -6.2599 -6.2496 -6.2496 -6.2058 -6.2058 -6.1953 -6.1953 -5.7687 -5.7687 -5.7677 -5.7677 -5.5721 -5.5721 -5.5666 -5.5666 -4.6416 -4.6416 -4.6370 -4.6370 -4.5944 -4.5944 -4.5888 -4.5888 -4.5625 -4.5625 -4.5550 -4.5550 -4.4736 -4.4736 -4.4716 -4.4716 -4.4438 -4.4438 -4.4385 -4.4385 -4.2168 -4.2168 -4.2114 -4.2114 -2.3372 -2.3372 -2.3354 -2.3354 -2.1376 -2.1376 -2.1368 -2.1368 -2.0766 -2.0766 -2.0751 -2.0751 -2.0306 -2.0306 -2.0238 -2.0238 -1.8182 -1.8182 -1.8120 -1.8120 -1.6581 -1.6581 -1.6516 -1.6516 -1.5989 -1.5989 -1.5920 -1.5920 -1.4314 -1.4314 -1.4274 -1.4274 -1.3767 -1.3767 -1.3633 -1.3633 -1.3326 -1.3326 -1.3183 -1.3183 -0.7073 -0.7073 -0.7036 -0.7036 -0.6899 -0.6899 -0.6887 -0.6887 -0.5193 -0.5193 -0.5150 -0.5150 -0.4476 -0.4476 -0.4400 -0.4400 -0.4295 -0.4295 -0.4247 -0.4247 -0.3428 -0.3428 -0.3424 -0.3424 9.3154 9.3154 9.3160 9.3160 10.0821 10.0821 10.0870 10.0870 10.3351 10.3351 10.3368 10.3368 10.3560 10.3560 10.3577 10.3577 11.1250 11.1250 11.1258 11.1258 11.3516 11.3516 11.3678 11.3678 11.5284 11.5284 11.5478 11.5478 12.0083 12.0084 12.0103 12.0104 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.3862 0.2063 ( 15094 PWs) bands (ev): -22.7630 -22.7630 -22.7630 -22.7630 -22.7483 -22.7483 -22.7483 -22.7483 -22.3217 -22.3217 -22.3217 -22.3217 -22.3077 -22.3077 -22.3077 -22.3077 -21.2471 -21.2471 -21.2471 -21.2471 -21.2316 -21.2316 -21.2316 -21.2316 -21.2233 -21.2233 -21.2233 -21.2233 -21.2201 -21.2201 -21.2201 -21.2201 -20.5567 -20.5567 -20.5567 -20.5567 -20.5453 -20.5453 -20.5453 -20.5453 -7.1022 -7.1022 -7.1014 -7.1014 -7.0893 -7.0893 -7.0877 -7.0877 -6.4130 -6.4130 -6.4082 -6.4082 -6.3514 -6.3514 -6.3507 -6.3507 -6.2417 -6.2417 -6.2322 -6.2322 -6.2070 -6.2070 -6.1972 -6.1972 -5.7162 -5.7162 -5.7141 -5.7141 -5.6181 -5.6181 -5.6131 -5.6131 -4.6361 -4.6361 -4.6331 -4.6331 -4.6134 -4.6134 -4.6132 -4.6132 -4.5242 -4.5242 -4.5208 -4.5208 -4.4812 -4.4812 -4.4783 -4.4783 -4.3951 -4.3951 -4.3937 -4.3937 -4.2760 -4.2760 -4.2722 -4.2722 -2.2990 -2.2990 -2.2974 -2.2974 -2.1956 -2.1956 -2.1948 -2.1948 -2.0859 -2.0859 -2.0850 -2.0850 -2.0229 -2.0229 -2.0212 -2.0212 -1.7785 -1.7785 -1.7740 -1.7740 -1.6792 -1.6792 -1.6752 -1.6752 -1.5404 -1.5404 -1.5359 -1.5359 -1.4492 -1.4492 -1.4449 -1.4449 -1.3807 -1.3807 -1.3691 -1.3691 -1.3529 -1.3529 -1.3405 -1.3405 -0.7055 -0.7055 -0.7038 -0.7038 -0.6856 -0.6856 -0.6851 -0.6851 -0.5025 -0.5025 -0.4988 -0.4988 -0.4616 -0.4616 -0.4579 -0.4579 -0.4108 -0.4108 -0.4103 -0.4103 -0.3663 -0.3663 -0.3659 -0.3659 9.4760 9.4760 9.4761 9.4761 9.9882 9.9882 9.9893 9.9893 10.0869 10.0869 10.0892 10.0892 10.4551 10.4551 10.4565 10.4565 11.1244 11.1244 11.1250 11.1250 11.2685 11.2685 11.2698 11.2698 11.6757 11.6757 11.6794 11.6794 11.9719 11.9719 11.9755 11.9755 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.4913 ev ! total energy = -1044.06773624 Ry Harris-Foulkes estimate = -1044.06773624 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -596.53621577 Ry hartree contribution = 378.14462106 Ry xc contribution = -244.35567007 Ry ewald contribution = -581.32047147 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file RbBF4.save init_run : 13.55s CPU 8.38s WALL ( 1 calls) electrons : 305.62s CPU 233.29s WALL ( 1 calls) Called by init_run: wfcinit : 11.83s CPU 7.23s WALL ( 1 calls) potinit : 0.21s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 251.60s CPU 204.00s WALL ( 9 calls) sum_band : 49.16s CPU 26.18s WALL ( 9 calls) v_of_rho : 0.23s CPU 0.12s WALL ( 10 calls) v_h : 0.03s CPU 0.01s WALL ( 10 calls) v_xc : 0.20s CPU 0.11s WALL ( 10 calls) newd : 4.62s CPU 2.86s WALL ( 10 calls) mix_rho : 0.19s CPU 0.10s WALL ( 9 calls) Called by c_bands: init_us_2 : 1.24s CPU 0.67s WALL ( 342 calls) cegterg : 239.98s CPU 197.83s WALL ( 162 calls) Called by sum_band: sum_band:bec : 4.37s CPU 2.23s WALL ( 162 calls) addusdens : 2.74s CPU 1.87s WALL ( 9 calls) Called by *egterg: h_psi : 137.31s CPU 95.62s WALL ( 720 calls) s_psi : 16.50s CPU 14.65s WALL ( 720 calls) g_psi : 0.28s CPU 0.33s WALL ( 540 calls) cdiaghg : 54.64s CPU 55.36s WALL ( 702 calls) cegterg:over : 13.33s CPU 13.32s WALL ( 540 calls) cegterg:upda : 10.56s CPU 10.57s WALL ( 540 calls) cegterg:last : 4.09s CPU 4.09s WALL ( 162 calls) cdiaghg:chol : 3.70s CPU 3.73s WALL ( 702 calls) cdiaghg:inve : 2.68s CPU 2.72s WALL ( 702 calls) cdiaghg:para : 5.26s CPU 5.30s WALL ( 1404 calls) Called by h_psi: h_psi:vloc : 96.37s CPU 65.01s WALL ( 720 calls) h_psi:vnl : 39.79s CPU 29.70s WALL ( 720 calls) add_vuspsi : 18.20s CPU 14.27s WALL ( 720 calls) General routines calbec : 34.46s CPU 21.98s WALL ( 882 calls) fft : 0.71s CPU 0.37s WALL ( 294 calls) ffts : 0.12s CPU 0.07s WALL ( 76 calls) fftw : 110.76s CPU 71.10s WALL ( 419508 calls) interpolate : 0.27s CPU 0.14s WALL ( 76 calls) Parallel routines fft_scatter : 52.42s CPU 35.83s WALL ( 419878 calls) PWSCF : 5m28.59s CPU 4m16.94s WALL This run was terminated on: 0:28:16 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=