Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:23:53 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 61 16 6215 2993 430 Max 100 62 17 6220 3015 439 Sum 3571 2197 607 223837 108033 15653 bravais-lattice index = 14 lattice parameter (alat) = 10.3859 a.u. unit-cell volume = 2262.2548 (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)= 10.385934 celldm(2)= 1.279476 celldm(3)= 1.578239 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 1.279476 0.000000 ) a(3) = ( 0.000000 0.000000 1.578239 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.781570 -0.000000 ) b(3) = ( 0.000000 0.000000 0.633618 ) 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 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 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 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) K 9.00 39.09830 K( 1.00) B 3.00 10.81100 B( 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 ) ( 0.6397380 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7891194 ) 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 ) ( -0.6397380 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7891194 ) 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 ) ( -0.6397380 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7891194 ) 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 ) ( 0.6397380 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7891194 ) 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 0.2112059), wk = 0.0333333 k( 3) = ( 0.0000000 0.1953925 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.1953925 0.2112059), wk = 0.0666667 k( 5) = ( 0.0000000 -0.3907850 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.3907850 0.2112059), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.2112059), wk = 0.0666667 k( 9) = ( 0.2000000 0.1953925 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.1953925 0.2112059), wk = 0.1333333 k( 11) = ( 0.2000000 -0.3907850 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.3907850 0.2112059), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.2112059), wk = 0.0666667 k( 15) = ( 0.4000000 0.1953925 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.1953925 0.2112059), wk = 0.1333333 k( 17) = ( 0.4000000 -0.3907850 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.3907850 0.2112059), 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: 223837 G-vectors FFT dimensions: ( 60, 80, 96) Smooth grid: 108033 G-vectors FFT dimensions: ( 48, 60, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.27 Mb ( 776, 192) NL pseudopotentials 2.46 Mb ( 388, 416) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.05 Mb ( 6219) G-vector shells 0.02 Mb ( 3009) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.09 Mb ( 776, 768) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 2.44 Mb ( 416, 2, 192) Arrays for rho mixing 1.76 Mb ( 14400, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 159.92355, renormalised to 160.00000 Starting wfc are 224 randomized atomic wfcs total cpu time spent up to now is 10.4 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.3 total cpu time spent up to now is 47.9 secs total energy = -1041.75848768 Ry Harris-Foulkes estimate = -1042.93968681 Ry estimated scf accuracy < 1.75525786 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-03, avg # of iterations = 4.3 total cpu time spent up to now is 80.4 secs total energy = -1042.20787335 Ry Harris-Foulkes estimate = -1042.77861119 Ry estimated scf accuracy < 1.10233237 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-04, avg # of iterations = 2.0 total cpu time spent up to now is 103.1 secs total energy = -1042.44608355 Ry Harris-Foulkes estimate = -1042.44604077 Ry estimated scf accuracy < 0.01116261 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.98E-06, avg # of iterations = 7.9 total cpu time spent up to now is 149.8 secs total energy = -1042.44866158 Ry Harris-Foulkes estimate = -1042.44898484 Ry estimated scf accuracy < 0.00067660 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-07, avg # of iterations = 2.0 total cpu time spent up to now is 173.4 secs total energy = -1042.44885361 Ry Harris-Foulkes estimate = -1042.44894687 Ry estimated scf accuracy < 0.00022078 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-07, avg # of iterations = 2.0 total cpu time spent up to now is 196.1 secs total energy = -1042.44890464 Ry Harris-Foulkes estimate = -1042.44890201 Ry estimated scf accuracy < 0.00000445 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-09, avg # of iterations = 2.0 total cpu time spent up to now is 219.5 secs total energy = -1042.44890545 Ry Harris-Foulkes estimate = -1042.44890545 Ry estimated scf accuracy < 0.00000023 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-10, avg # of iterations = 2.0 total cpu time spent up to now is 242.7 secs total energy = -1042.44890549 Ry Harris-Foulkes estimate = -1042.44890550 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-11, avg # of iterations = 2.0 total cpu time spent up to now is 265.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13483 PWs) bands (ev): -25.5782 -25.5782 -25.5629 -25.5629 -25.5594 -25.5594 -25.5567 -25.5567 -22.5867 -22.5867 -22.5609 -22.5609 -22.5187 -22.5187 -22.5025 -22.5025 -21.1448 -21.1448 -21.1355 -21.1355 -21.1329 -21.1329 -21.0962 -21.0962 -20.9042 -20.9042 -20.8948 -20.8948 -20.8880 -20.8880 -20.8862 -20.8862 -20.8663 -20.8663 -20.8603 -20.8603 -20.8585 -20.8585 -20.8548 -20.8548 -9.2807 -9.2807 -9.2703 -9.2703 -9.2567 -9.2567 -9.2283 -9.2283 -9.0272 -9.0272 -9.0254 -9.0254 -9.0155 -9.0155 -8.9985 -8.9985 -8.9938 -8.9938 -8.9838 -8.9838 -8.9670 -8.9670 -8.9602 -8.9602 -5.9856 -5.9856 -5.8436 -5.8436 -5.7162 -5.7162 -5.6943 -5.6943 -4.5858 -4.5858 -4.5699 -4.5699 -4.5498 -4.5498 -4.5368 -4.5368 -4.5069 -4.5069 -4.4785 -4.4785 -4.4006 -4.4006 -4.3810 -4.3810 -4.3278 -4.3278 -4.2490 -4.2490 -4.2101 -4.2101 -4.1436 -4.1436 -2.2961 -2.2961 -2.2538 -2.2538 -2.1606 -2.1606 -2.1184 -2.1184 -2.0871 -2.0871 -2.0461 -2.0461 -1.9965 -1.9965 -1.9677 -1.9677 -1.9009 -1.9009 -1.7770 -1.7770 -1.7075 -1.7075 -1.6643 -1.6643 -1.6011 -1.6011 -1.5522 -1.5522 -1.3838 -1.3838 -1.3099 -1.3099 -1.2508 -1.2508 -1.1568 -1.1568 -1.1538 -1.1538 -1.0769 -1.0769 -0.7550 -0.7550 -0.6179 -0.6179 -0.5866 -0.5866 -0.5772 -0.5772 -0.5570 -0.5570 -0.5159 -0.5159 -0.5156 -0.5156 -0.4943 -0.4943 -0.4424 -0.4424 -0.4354 -0.4354 -0.4175 -0.4175 -0.3902 -0.3902 7.7610 7.7610 10.0406 10.0406 10.1078 10.1078 10.4275 10.4275 10.9240 10.9240 10.9304 10.9304 11.1581 11.1581 11.2881 11.2881 11.5352 11.5352 11.5543 11.5543 11.6671 11.6671 11.6788 11.6788 11.7253 11.7253 12.1671 12.1671 12.2838 12.2838 12.3088 12.3088 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 0.2112 ( 13473 PWs) bands (ev): -25.5747 -25.5747 -25.5672 -25.5672 -25.5584 -25.5584 -25.5569 -25.5569 -22.5808 -22.5808 -22.5680 -22.5680 -22.5143 -22.5143 -22.5061 -22.5061 -21.1443 -21.1443 -21.1417 -21.1417 -21.1198 -21.1198 -21.1034 -21.1034 -20.8946 -20.8946 -20.8932 -20.8932 -20.8898 -20.8898 -20.8783 -20.8783 -20.8757 -20.8757 -20.8626 -20.8626 -20.8598 -20.8598 -20.8589 -20.8589 -9.2758 -9.2758 -9.2685 -9.2685 -9.2538 -9.2538 -9.2374 -9.2374 -9.0195 -9.0195 -9.0182 -9.0182 -9.0166 -9.0166 -8.9991 -8.9991 -8.9912 -8.9912 -8.9870 -8.9870 -8.9721 -8.9721 -8.9688 -8.9688 -5.9385 -5.9385 -5.8591 -5.8591 -5.7354 -5.7354 -5.7158 -5.7158 -4.5879 -4.5879 -4.5613 -4.5613 -4.5489 -4.5489 -4.5102 -4.5102 -4.5046 -4.5046 -4.4206 -4.4206 -4.4128 -4.4128 -4.3951 -4.3951 -4.3465 -4.3465 -4.3171 -4.3171 -4.1895 -4.1895 -4.1567 -4.1567 -2.2636 -2.2636 -2.2347 -2.2347 -2.1990 -2.1990 -2.1743 -2.1743 -2.0394 -2.0394 -2.0366 -2.0366 -1.9661 -1.9661 -1.9603 -1.9603 -1.8384 -1.8384 -1.7507 -1.7507 -1.6595 -1.6595 -1.6342 -1.6342 -1.5939 -1.5939 -1.5680 -1.5680 -1.4769 -1.4769 -1.3992 -1.3992 -1.2545 -1.2545 -1.1891 -1.1891 -1.1334 -1.1334 -1.0953 -1.0953 -0.6991 -0.6991 -0.6048 -0.6048 -0.5989 -0.5989 -0.5609 -0.5609 -0.5601 -0.5601 -0.5466 -0.5466 -0.5300 -0.5300 -0.5186 -0.5186 -0.4339 -0.4339 -0.4247 -0.4247 -0.4169 -0.4169 -0.3947 -0.3947 8.1066 8.1066 9.0001 9.0001 10.5021 10.5021 10.5816 10.5816 10.9558 10.9558 11.0285 11.0285 11.2708 11.2708 11.3509 11.3509 11.4737 11.4737 11.4945 11.4945 11.6105 11.6105 11.6585 11.6585 11.8331 11.8331 12.0962 12.0962 12.2316 12.2316 12.5019 12.5019 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 0.1954-0.0000 ( 13548 PWs) bands (ev): -25.5754 -25.5754 -25.5624 -25.5624 -25.5617 -25.5617 -25.5570 -25.5570 -22.5830 -22.5830 -22.5631 -22.5631 -22.5214 -22.5214 -22.5082 -22.5082 -21.1479 -21.1479 -21.1367 -21.1367 -21.1209 -21.1209 -21.0960 -21.0960 -20.9016 -20.9016 -20.8929 -20.8929 -20.8891 -20.8891 -20.8879 -20.8879 -20.8646 -20.8646 -20.8612 -20.8612 -20.8596 -20.8596 -20.8566 -20.8566 -9.2777 -9.2777 -9.2705 -9.2705 -9.2571 -9.2571 -9.2364 -9.2364 -9.0256 -9.0256 -9.0235 -9.0235 -9.0107 -9.0107 -8.9991 -8.9991 -8.9979 -8.9979 -8.9862 -8.9862 -8.9763 -8.9763 -8.9663 -8.9663 -5.9263 -5.9263 -5.8296 -5.8296 -5.7506 -5.7506 -5.7094 -5.7094 -4.5787 -4.5787 -4.5695 -4.5695 -4.5406 -4.5406 -4.5154 -4.5154 -4.4757 -4.4757 -4.4633 -4.4633 -4.4423 -4.4423 -4.3521 -4.3521 -4.3113 -4.3113 -4.2586 -4.2586 -4.2414 -4.2414 -4.2041 -4.2041 -2.2705 -2.2705 -2.2421 -2.2421 -2.1591 -2.1591 -2.1553 -2.1553 -2.0433 -2.0433 -2.0258 -2.0258 -1.9793 -1.9793 -1.9509 -1.9509 -1.9357 -1.9357 -1.8081 -1.8081 -1.6546 -1.6546 -1.6186 -1.6186 -1.5807 -1.5807 -1.5643 -1.5643 -1.3673 -1.3673 -1.3613 -1.3613 -1.2928 -1.2928 -1.2462 -1.2462 -1.1514 -1.1514 -1.0937 -1.0937 -0.7540 -0.7540 -0.6326 -0.6326 -0.5729 -0.5729 -0.5655 -0.5655 -0.5491 -0.5491 -0.5125 -0.5125 -0.5039 -0.5039 -0.5004 -0.5004 -0.4539 -0.4539 -0.4394 -0.4394 -0.4022 -0.4022 -0.3939 -0.3939 8.0567 8.0567 9.8331 9.8331 10.1708 10.1708 10.2040 10.2040 10.6629 10.6629 10.9833 10.9833 11.3510 11.3510 11.3735 11.3735 11.4350 11.4350 11.6349 11.6349 11.6949 11.6949 11.8191 11.8191 11.9507 11.9507 12.1831 12.1831 12.2560 12.2560 12.2597 12.2598 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 0.1954 0.2112 ( 13517 PWs) bands (ev): -25.5723 -25.5723 -25.5658 -25.5658 -25.5605 -25.5605 -25.5580 -25.5580 -22.5777 -22.5777 -22.5675 -22.5675 -22.5190 -22.5190 -22.5120 -22.5120 -21.1451 -21.1451 -21.1400 -21.1400 -21.1139 -21.1139 -21.1018 -21.1018 -20.8926 -20.8926 -20.8916 -20.8916 -20.8891 -20.8891 -20.8815 -20.8815 -20.8734 -20.8734 -20.8646 -20.8646 -20.8608 -20.8608 -20.8600 -20.8600 -9.2729 -9.2729 -9.2673 -9.2673 -9.2567 -9.2567 -9.2441 -9.2441 -9.0194 -9.0194 -9.0142 -9.0142 -9.0125 -9.0125 -9.0015 -9.0015 -8.9956 -8.9956 -8.9890 -8.9890 -8.9825 -8.9825 -8.9717 -8.9717 -5.8955 -5.8955 -5.8413 -5.8413 -5.7560 -5.7560 -5.7334 -5.7334 -4.5771 -4.5771 -4.5461 -4.5461 -4.5164 -4.5164 -4.5001 -4.5001 -4.4676 -4.4676 -4.4546 -4.4546 -4.4215 -4.4215 -4.3787 -4.3787 -4.3323 -4.3323 -4.3221 -4.3221 -4.2312 -4.2312 -4.2117 -4.2117 -2.2487 -2.2487 -2.2299 -2.2299 -2.1922 -2.1922 -2.1884 -2.1884 -2.0276 -2.0276 -2.0047 -2.0047 -1.9593 -1.9593 -1.9393 -1.9393 -1.8664 -1.8664 -1.7383 -1.7383 -1.6828 -1.6828 -1.5921 -1.5921 -1.5754 -1.5754 -1.5588 -1.5588 -1.4740 -1.4740 -1.4282 -1.4282 -1.3002 -1.3002 -1.2506 -1.2506 -1.1368 -1.1368 -1.1079 -1.1079 -0.7126 -0.7126 -0.6473 -0.6473 -0.5591 -0.5591 -0.5555 -0.5555 -0.5478 -0.5478 -0.5318 -0.5318 -0.5161 -0.5161 -0.5089 -0.5089 -0.4570 -0.4570 -0.4357 -0.4357 -0.4015 -0.4015 -0.3983 -0.3983 8.3798 8.3798 9.2158 9.2158 10.0193 10.0193 10.3917 10.3917 10.8015 10.8015 10.8976 10.8976 11.3837 11.3837 11.4775 11.4775 11.4867 11.4867 11.5856 11.5856 11.6948 11.6948 11.7893 11.7893 11.8965 11.8965 11.9971 11.9971 12.1856 12.1856 12.3288 12.3289 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 = 0.0000-0.3908 0.0000 ( 13506 PWs) bands (ev): -25.5689 -25.5689 -25.5689 -25.5689 -25.5590 -25.5590 -25.5590 -25.5590 -22.5725 -22.5725 -22.5725 -22.5725 -22.5186 -22.5186 -22.5186 -22.5186 -21.1440 -21.1440 -21.1440 -21.1440 -21.1028 -21.1028 -21.1028 -21.1028 -20.8954 -20.8954 -20.8954 -20.8954 -20.8893 -20.8893 -20.8893 -20.8893 -20.8615 -20.8615 -20.8615 -20.8615 -20.8607 -20.8607 -20.8607 -20.8607 -9.2721 -9.2721 -9.2721 -9.2721 -9.2516 -9.2516 -9.2516 -9.2516 -9.0209 -9.0209 -9.0209 -9.0209 -9.0054 -9.0054 -9.0054 -9.0054 -8.9956 -8.9956 -8.9956 -8.9956 -8.9779 -8.9779 -8.9779 -8.9779 -5.8035 -5.8035 -5.8035 -5.8035 -5.7922 -5.7922 -5.7922 -5.7922 -4.5777 -4.5777 -4.5777 -4.5777 -4.5293 -4.5293 -4.5293 -4.5293 -4.4079 -4.4079 -4.4079 -4.4079 -4.3892 -4.3892 -4.3892 -4.3892 -4.3015 -4.3015 -4.3015 -4.3015 -4.2776 -4.2776 -4.2776 -4.2776 -2.2184 -2.2184 -2.2184 -2.2184 -2.2074 -2.2074 -2.2074 -2.2074 -1.9638 -1.9638 -1.9638 -1.9638 -1.9403 -1.9403 -1.9403 -1.9403 -1.9226 -1.9226 -1.9226 -1.9226 -1.5807 -1.5807 -1.5807 -1.5807 -1.5408 -1.5408 -1.5408 -1.5408 -1.4606 -1.4606 -1.4606 -1.4606 -1.3047 -1.3047 -1.3047 -1.3047 -1.1291 -1.1291 -1.1291 -1.1291 -0.7092 -0.7092 -0.7092 -0.7092 -0.5568 -0.5568 -0.5568 -0.5568 -0.5267 -0.5267 -0.5267 -0.5267 -0.4918 -0.4918 -0.4918 -0.4918 -0.4413 -0.4413 -0.4413 -0.4413 -0.4030 -0.4030 -0.4030 -0.4030 8.8353 8.8353 8.8353 8.8353 10.3284 10.3284 10.3284 10.3284 10.7700 10.7700 10.7700 10.7700 11.2721 11.2721 11.2721 11.2721 11.7944 11.7944 11.7944 11.7944 11.8274 11.8274 11.8274 11.8274 11.9341 11.9341 11.9341 11.9341 12.0185 12.0185 12.0185 12.0185 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 = 0.0000-0.3908 0.2112 ( 13530 PWs) bands (ev): -25.5670 -25.5670 -25.5670 -25.5670 -25.5609 -25.5609 -25.5609 -25.5609 -22.5704 -22.5704 -22.5704 -22.5704 -22.5210 -22.5210 -22.5210 -22.5210 -21.1423 -21.1423 -21.1423 -21.1423 -21.1038 -21.1038 -21.1038 -21.1038 -20.8892 -20.8892 -20.8892 -20.8892 -20.8873 -20.8873 -20.8873 -20.8873 -20.8693 -20.8693 -20.8693 -20.8693 -20.8616 -20.8616 -20.8616 -20.8616 -9.2670 -9.2670 -9.2670 -9.2670 -9.2563 -9.2563 -9.2563 -9.2563 -9.0146 -9.0146 -9.0146 -9.0146 -9.0063 -9.0063 -9.0063 -9.0063 -8.9939 -8.9939 -8.9939 -8.9939 -8.9851 -8.9851 -8.9851 -8.9851 -5.8037 -5.8037 -5.8037 -5.8037 -5.7982 -5.7982 -5.7982 -5.7982 -4.5455 -4.5455 -4.5455 -4.5455 -4.5132 -4.5132 -4.5132 -4.5132 -4.4074 -4.4074 -4.4074 -4.4074 -4.3882 -4.3882 -4.3882 -4.3882 -4.3293 -4.3293 -4.3293 -4.3293 -4.2999 -4.2999 -4.2999 -4.2999 -2.2190 -2.2190 -2.2190 -2.2190 -2.2123 -2.2123 -2.2123 -2.2123 -1.9789 -1.9789 -1.9789 -1.9789 -1.9390 -1.9390 -1.9390 -1.9390 -1.8168 -1.8168 -1.8168 -1.8168 -1.6235 -1.6235 -1.6235 -1.6235 -1.5615 -1.5615 -1.5615 -1.5615 -1.4583 -1.4583 -1.4583 -1.4583 -1.3266 -1.3266 -1.3266 -1.3266 -1.1311 -1.1311 -1.1311 -1.1311 -0.6997 -0.6997 -0.6997 -0.6997 -0.5472 -0.5472 -0.5472 -0.5472 -0.5202 -0.5202 -0.5202 -0.5202 -0.4969 -0.4969 -0.4969 -0.4969 -0.4670 -0.4670 -0.4670 -0.4670 -0.3970 -0.3970 -0.3970 -0.3970 9.1021 9.1021 9.1021 9.1021 9.7808 9.7808 9.7808 9.7808 10.8183 10.8183 10.8183 10.8183 11.4575 11.4575 11.4575 11.4575 11.7824 11.7825 11.7825 11.7825 11.8232 11.8232 11.8232 11.8232 11.9024 11.9024 11.9024 11.9024 11.9401 11.9401 11.9401 11.9401 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 ( 13525 PWs) bands (ev): -25.5756 -25.5756 -25.5620 -25.5620 -25.5604 -25.5604 -25.5571 -25.5571 -22.5816 -22.5816 -22.5526 -22.5526 -22.5266 -22.5266 -22.5051 -22.5051 -21.1387 -21.1387 -21.1342 -21.1342 -21.1319 -21.1319 -21.0989 -21.0989 -20.9016 -20.9016 -20.9009 -20.9009 -20.8962 -20.8962 -20.8794 -20.8794 -20.8687 -20.8687 -20.8671 -20.8671 -20.8642 -20.8642 -20.8534 -20.8534 -9.2753 -9.2753 -9.2661 -9.2661 -9.2561 -9.2561 -9.2326 -9.2326 -9.0227 -9.0227 -9.0171 -9.0171 -9.0104 -9.0104 -8.9991 -8.9991 -8.9917 -8.9917 -8.9841 -8.9841 -8.9723 -8.9723 -8.9635 -8.9635 -5.9307 -5.9307 -5.8203 -5.8203 -5.7152 -5.7152 -5.6889 -5.6889 -4.6287 -4.6287 -4.5486 -4.5486 -4.5425 -4.5425 -4.5084 -4.5084 -4.4769 -4.4769 -4.4495 -4.4495 -4.3882 -4.3882 -4.3796 -4.3796 -4.3359 -4.3359 -4.2475 -4.2475 -4.2320 -4.2320 -4.1889 -4.1889 -2.2825 -2.2825 -2.2722 -2.2722 -2.1805 -2.1805 -2.0889 -2.0889 -2.0440 -2.0440 -2.0322 -2.0322 -2.0115 -2.0115 -1.9813 -1.9813 -1.8727 -1.8727 -1.7736 -1.7736 -1.6825 -1.6825 -1.6451 -1.6451 -1.6008 -1.6008 -1.5391 -1.5391 -1.3877 -1.3877 -1.3339 -1.3339 -1.2787 -1.2787 -1.2040 -1.2040 -1.2005 -1.2005 -1.1704 -1.1704 -0.7188 -0.7188 -0.6444 -0.6444 -0.5963 -0.5963 -0.5826 -0.5826 -0.5772 -0.5772 -0.5390 -0.5390 -0.5260 -0.5260 -0.4974 -0.4974 -0.4668 -0.4668 -0.4530 -0.4530 -0.4433 -0.4433 -0.4036 -0.4036 8.0808 8.0808 10.2323 10.2323 10.2413 10.2413 10.4466 10.4466 10.9598 10.9598 11.0145 11.0145 11.0893 11.0893 11.1569 11.1569 11.5239 11.5239 11.5856 11.5856 11.6788 11.6788 11.6942 11.6942 11.6999 11.6999 11.9979 11.9979 12.1426 12.1427 12.2603 12.2603 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 0.2112 ( 13494 PWs) bands (ev): -25.5725 -25.5725 -25.5658 -25.5658 -25.5593 -25.5593 -25.5575 -25.5575 -22.5748 -22.5748 -22.5604 -22.5604 -22.5210 -22.5210 -22.5102 -22.5102 -21.1389 -21.1389 -21.1383 -21.1383 -21.1205 -21.1205 -21.1056 -21.1056 -20.8991 -20.8991 -20.8966 -20.8966 -20.8916 -20.8916 -20.8747 -20.8747 -20.8734 -20.8734 -20.8682 -20.8682 -20.8678 -20.8678 -20.8601 -20.8601 -9.2719 -9.2719 -9.2648 -9.2648 -9.2540 -9.2540 -9.2398 -9.2398 -9.0185 -9.0185 -9.0136 -9.0136 -9.0097 -9.0097 -8.9976 -8.9976 -8.9906 -8.9906 -8.9845 -8.9845 -8.9767 -8.9767 -8.9698 -8.9698 -5.8931 -5.8931 -5.8306 -5.8306 -5.7286 -5.7286 -5.7080 -5.7080 -4.6248 -4.6248 -4.5825 -4.5825 -4.5003 -4.5003 -4.4878 -4.4878 -4.4442 -4.4442 -4.4235 -4.4235 -4.4111 -4.4111 -4.3892 -4.3892 -4.3475 -4.3475 -4.3095 -4.3095 -4.2211 -4.2211 -4.1996 -4.1996 -2.2614 -2.2614 -2.2577 -2.2577 -2.1638 -2.1638 -2.1362 -2.1362 -2.0274 -2.0274 -2.0250 -2.0250 -1.9977 -1.9977 -1.9668 -1.9668 -1.8086 -1.8086 -1.7193 -1.7193 -1.6634 -1.6634 -1.6406 -1.6406 -1.6001 -1.6001 -1.5484 -1.5484 -1.4852 -1.4852 -1.4352 -1.4352 -1.2754 -1.2754 -1.2159 -1.2159 -1.1873 -1.1873 -1.1685 -1.1685 -0.6747 -0.6747 -0.6288 -0.6288 -0.6094 -0.6094 -0.5938 -0.5938 -0.5632 -0.5632 -0.5470 -0.5470 -0.5284 -0.5284 -0.5162 -0.5162 -0.4690 -0.4690 -0.4642 -0.4642 -0.4319 -0.4319 -0.4088 -0.4088 8.4013 8.4013 9.2341 9.2341 10.5605 10.5605 10.6914 10.6914 10.9378 10.9378 11.0058 11.0058 11.2192 11.2192 11.2745 11.2745 11.4797 11.4797 11.4888 11.4888 11.6473 11.6473 11.6580 11.6580 11.8437 11.8437 11.9250 11.9250 12.1907 12.1907 12.2134 12.2134 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 0.1954-0.0000 ( 13512 PWs) bands (ev): -25.5733 -25.5733 -25.5627 -25.5627 -25.5611 -25.5611 -25.5574 -25.5574 -22.5785 -22.5785 -22.5570 -22.5570 -22.5265 -22.5265 -22.5103 -22.5103 -21.1427 -21.1427 -21.1344 -21.1344 -21.1202 -21.1202 -21.0988 -21.0988 -20.9046 -20.9046 -20.9012 -20.9012 -20.8898 -20.8898 -20.8887 -20.8887 -20.8757 -20.8757 -20.8658 -20.8658 -20.8574 -20.8574 -20.8488 -20.8488 -9.2733 -9.2733 -9.2663 -9.2663 -9.2570 -9.2570 -9.2396 -9.2396 -9.0222 -9.0222 -9.0155 -9.0155 -9.0064 -9.0064 -8.9982 -8.9982 -8.9972 -8.9972 -8.9873 -8.9873 -8.9803 -8.9803 -8.9669 -8.9669 -5.8780 -5.8780 -5.8086 -5.8086 -5.7446 -5.7446 -5.6964 -5.6964 -4.5906 -4.5906 -4.5570 -4.5570 -4.5283 -4.5283 -4.5024 -4.5024 -4.4933 -4.4933 -4.4645 -4.4645 -4.3729 -4.3729 -4.3674 -4.3674 -4.3139 -4.3139 -4.2741 -4.2741 -4.2412 -4.2412 -4.2303 -4.2303 -2.2714 -2.2714 -2.2288 -2.2288 -2.1756 -2.1756 -2.1287 -2.1287 -2.0513 -2.0513 -2.0287 -2.0287 -1.9731 -1.9731 -1.9610 -1.9610 -1.8663 -1.8663 -1.8013 -1.8013 -1.6953 -1.6953 -1.6435 -1.6435 -1.5747 -1.5747 -1.5488 -1.5488 -1.3749 -1.3749 -1.3572 -1.3572 -1.3172 -1.3172 -1.2755 -1.2755 -1.1934 -1.1934 -1.1451 -1.1451 -0.7327 -0.7327 -0.6401 -0.6401 -0.6221 -0.6221 -0.5780 -0.5780 -0.5661 -0.5661 -0.5417 -0.5417 -0.5059 -0.5059 -0.4976 -0.4976 -0.4706 -0.4706 -0.4487 -0.4487 -0.4257 -0.4257 -0.4069 -0.4069 8.3572 8.3572 10.0230 10.0230 10.3396 10.3396 10.3560 10.3560 10.6257 10.6257 10.9633 10.9633 11.2158 11.2158 11.3971 11.3971 11.4431 11.4431 11.4929 11.4929 11.6578 11.6578 11.8096 11.8096 11.8928 11.8928 12.0897 12.0897 12.1276 12.1276 12.2994 12.2994 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 0.1954 0.2112 ( 13506 PWs) bands (ev): -25.5705 -25.5705 -25.5647 -25.5647 -25.5608 -25.5608 -25.5584 -25.5584 -22.5723 -22.5723 -22.5609 -22.5609 -22.5243 -22.5243 -22.5154 -22.5154 -21.1401 -21.1401 -21.1361 -21.1361 -21.1149 -21.1149 -21.1042 -21.1042 -20.9006 -20.9006 -20.8992 -20.8992 -20.8865 -20.8865 -20.8845 -20.8845 -20.8776 -20.8776 -20.8698 -20.8698 -20.8600 -20.8600 -20.8542 -20.8542 -9.2700 -9.2700 -9.2641 -9.2641 -9.2565 -9.2565 -9.2453 -9.2453 -9.0181 -9.0181 -9.0124 -9.0124 -9.0060 -9.0060 -9.0002 -9.0002 -8.9932 -8.9932 -8.9882 -8.9882 -8.9842 -8.9842 -8.9718 -8.9718 -5.8548 -5.8548 -5.8153 -5.8153 -5.7454 -5.7454 -5.7191 -5.7191 -4.5939 -4.5939 -4.5530 -4.5530 -4.5050 -4.5050 -4.4939 -4.4939 -4.4488 -4.4488 -4.4327 -4.4327 -4.4030 -4.4030 -4.3721 -4.3721 -4.3358 -4.3358 -4.3134 -4.3134 -4.2530 -4.2530 -4.2405 -4.2405 -2.2555 -2.2555 -2.2221 -2.2221 -2.1730 -2.1730 -2.1447 -2.1447 -2.0393 -2.0393 -2.0179 -2.0179 -1.9778 -1.9778 -1.9620 -1.9620 -1.8123 -1.8123 -1.7297 -1.7297 -1.6852 -1.6852 -1.6370 -1.6370 -1.5742 -1.5742 -1.5595 -1.5595 -1.4701 -1.4701 -1.4417 -1.4417 -1.3003 -1.3003 -1.2652 -1.2652 -1.1826 -1.1826 -1.1583 -1.1583 -0.6988 -0.6988 -0.6509 -0.6509 -0.6063 -0.6063 -0.5779 -0.5779 -0.5632 -0.5632 -0.5499 -0.5499 -0.5228 -0.5228 -0.4996 -0.4996 -0.4665 -0.4665 -0.4477 -0.4477 -0.4314 -0.4314 -0.4158 -0.4158 8.6578 8.6578 9.4367 9.4367 10.1994 10.1994 10.5282 10.5282 10.7654 10.7654 10.9012 10.9012 11.3082 11.3082 11.3516 11.3516 11.4082 11.4082 11.5260 11.5260 11.7123 11.7123 11.7566 11.7566 11.8442 11.8442 12.0113 12.0113 12.1812 12.1812 12.2488 12.2488 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 = 0.2000-0.3908 0.0000 ( 13530 PWs) bands (ev): -25.5679 -25.5679 -25.5679 -25.5679 -25.5589 -25.5589 -25.5589 -25.5589 -22.5689 -22.5689 -22.5689 -22.5689 -22.5205 -22.5205 -22.5205 -22.5205 -21.1397 -21.1397 -21.1397 -21.1397 -21.1046 -21.1046 -21.1045 -21.1045 -20.9012 -20.9012 -20.9012 -20.9012 -20.8953 -20.8953 -20.8953 -20.8953 -20.8706 -20.8706 -20.8706 -20.8706 -20.8491 -20.8491 -20.8491 -20.8491 -9.2702 -9.2702 -9.2659 -9.2659 -9.2562 -9.2562 -9.2498 -9.2498 -9.0187 -9.0187 -9.0128 -9.0128 -9.0053 -9.0053 -9.0020 -9.0020 -8.9969 -8.9969 -8.9964 -8.9964 -8.9802 -8.9802 -8.9745 -8.9745 -5.7809 -5.7809 -5.7804 -5.7804 -5.7696 -5.7696 -5.7694 -5.7694 -4.5715 -4.5715 -4.5702 -4.5702 -4.5098 -4.5098 -4.5083 -4.5083 -4.4501 -4.4501 -4.4479 -4.4479 -4.3832 -4.3832 -4.3713 -4.3713 -4.3075 -4.3075 -4.3015 -4.3015 -4.2641 -4.2641 -4.2597 -4.2597 -2.2337 -2.2337 -2.2330 -2.2330 -2.1664 -2.1664 -2.1653 -2.1653 -1.9904 -1.9904 -1.9887 -1.9887 -1.9599 -1.9599 -1.9562 -1.9562 -1.8556 -1.8556 -1.8519 -1.8519 -1.7005 -1.7005 -1.6979 -1.6979 -1.5616 -1.5616 -1.5507 -1.5507 -1.3856 -1.3856 -1.3744 -1.3744 -1.3178 -1.3178 -1.3177 -1.3177 -1.1680 -1.1680 -1.1647 -1.1647 -0.7072 -0.7072 -0.7023 -0.7023 -0.5985 -0.5985 -0.5967 -0.5967 -0.5430 -0.5430 -0.5417 -0.5417 -0.5149 -0.5149 -0.5057 -0.5057 -0.4474 -0.4474 -0.4412 -0.4412 -0.4138 -0.4138 -0.4125 -0.4125 9.0887 9.0887 9.0888 9.0888 10.4766 10.4766 10.4779 10.4779 10.8120 10.8120 10.8128 10.8128 11.1404 11.1404 11.1420 11.1420 11.6702 11.6702 11.6707 11.6707 11.7192 11.7192 11.7195 11.7195 11.8985 11.8985 11.8987 11.8987 12.2365 12.2365 12.2370 12.2370 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 = 0.2000-0.3908 0.2112 ( 13528 PWs) bands (ev): -25.5660 -25.5660 -25.5660 -25.5660 -25.5608 -25.5608 -25.5608 -25.5608 -22.5655 -22.5655 -22.5655 -22.5655 -22.5241 -22.5241 -22.5241 -22.5241 -21.1377 -21.1377 -21.1377 -21.1377 -21.1059 -21.1059 -21.1059 -21.1059 -20.8970 -20.8970 -20.8970 -20.8970 -20.8947 -20.8947 -20.8947 -20.8947 -20.8710 -20.8710 -20.8710 -20.8710 -20.8538 -20.8538 -20.8538 -20.8538 -9.2669 -9.2669 -9.2625 -9.2625 -9.2590 -9.2590 -9.2535 -9.2535 -9.0154 -9.0154 -9.0134 -9.0134 -9.0032 -9.0032 -9.0022 -9.0022 -8.9954 -8.9954 -8.9923 -8.9923 -8.9853 -8.9853 -8.9799 -8.9799 -5.7803 -5.7803 -5.7801 -5.7801 -5.7744 -5.7744 -5.7744 -5.7744 -4.5464 -4.5464 -4.5457 -4.5457 -4.5004 -4.5004 -4.4978 -4.4978 -4.4337 -4.4337 -4.4336 -4.4336 -4.3849 -4.3849 -4.3764 -4.3764 -4.3182 -4.3182 -4.3165 -4.3165 -4.3000 -4.3000 -4.2948 -4.2948 -2.2181 -2.2181 -2.2178 -2.2178 -2.1783 -2.1783 -2.1779 -2.1779 -1.9988 -1.9988 -1.9987 -1.9987 -1.9672 -1.9672 -1.9659 -1.9659 -1.7957 -1.7957 -1.7935 -1.7935 -1.6763 -1.6763 -1.6753 -1.6753 -1.5628 -1.5628 -1.5538 -1.5538 -1.4498 -1.4498 -1.4426 -1.4426 -1.3089 -1.3089 -1.3079 -1.3079 -1.1719 -1.1719 -1.1702 -1.1702 -0.6943 -0.6943 -0.6917 -0.6917 -0.5961 -0.5961 -0.5949 -0.5949 -0.5564 -0.5564 -0.5561 -0.5561 -0.4953 -0.4953 -0.4907 -0.4907 -0.4535 -0.4535 -0.4490 -0.4490 -0.4255 -0.4255 -0.4245 -0.4245 9.3361 9.3361 9.3362 9.3362 9.9703 9.9703 9.9705 9.9705 10.8273 10.8273 10.8274 10.8274 11.3310 11.3310 11.3326 11.3326 11.6313 11.6313 11.6314 11.6314 11.6819 11.6819 11.6829 11.6829 11.9468 11.9468 11.9470 11.9470 12.2083 12.2083 12.2090 12.2090 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 ( 13498 PWs) bands (ev): -25.5696 -25.5696 -25.5638 -25.5638 -25.5601 -25.5601 -25.5581 -25.5581 -22.5668 -22.5668 -22.5458 -22.5458 -22.5333 -22.5333 -22.5150 -22.5150 -21.1317 -21.1317 -21.1307 -21.1307 -21.1238 -21.1238 -21.1083 -21.1083 -20.9056 -20.9056 -20.8965 -20.8965 -20.8936 -20.8936 -20.8879 -20.8879 -20.8829 -20.8829 -20.8820 -20.8820 -20.8590 -20.8590 -20.8540 -20.8540 -9.2644 -9.2644 -9.2601 -9.2601 -9.2533 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10.9647 10.9647 11.0489 11.0489 11.1387 11.1387 11.4585 11.4585 11.5907 11.5907 11.6447 11.6447 11.6535 11.6535 11.7403 11.7403 11.9271 11.9271 12.0239 12.0239 12.0360 12.0360 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 0.2112 ( 13505 PWs) bands (ev): -25.5673 -25.5673 -25.5626 -25.5626 -25.5623 -25.5623 -25.5594 -25.5594 -22.5588 -22.5588 -22.5420 -22.5420 -22.5381 -22.5381 -22.5227 -22.5227 -21.1305 -21.1305 -21.1260 -21.1260 -21.1238 -21.1238 -21.1131 -21.1131 -20.9028 -20.9028 -20.8966 -20.8966 -20.8910 -20.8910 -20.8849 -20.8849 -20.8830 -20.8830 -20.8752 -20.8752 -20.8672 -20.8672 -20.8612 -20.8612 -9.2622 -9.2622 -9.2578 -9.2578 -9.2548 -9.2548 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10.9781 11.0165 11.0165 11.0746 11.0746 11.5429 11.5429 11.6424 11.6424 11.7169 11.7169 11.8204 11.8204 11.8651 11.8651 11.9491 11.9491 11.9915 11.9915 12.0375 12.0375 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 0.1954-0.0000 ( 13509 PWs) bands (ev): -25.5685 -25.5685 -25.5644 -25.5644 -25.5597 -25.5597 -25.5584 -25.5584 -22.5664 -22.5664 -22.5529 -22.5529 -22.5296 -22.5296 -22.5180 -22.5180 -21.1322 -21.1322 -21.1303 -21.1303 -21.1173 -21.1173 -21.1076 -21.1076 -20.9094 -20.9094 -20.9061 -20.9061 -20.8988 -20.8988 -20.8980 -20.8980 -20.8791 -20.8791 -20.8703 -20.8703 -20.8522 -20.8522 -20.8478 -20.8478 -9.2656 -9.2656 -9.2595 -9.2595 -9.2551 -9.2551 -9.2474 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11.0915 11.0915 11.1681 11.1681 11.2654 11.2654 11.5682 11.5682 11.6522 11.6522 11.7153 11.7153 11.8753 11.8753 11.9802 11.9802 12.0975 12.0975 12.1586 12.1586 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 0.1954 0.2112 ( 13504 PWs) bands (ev): -25.5664 -25.5664 -25.5630 -25.5630 -25.5619 -25.5619 -25.5597 -25.5597 -22.5584 -22.5584 -22.5475 -22.5475 -22.5358 -22.5358 -22.5259 -22.5259 -21.1293 -21.1293 -21.1268 -21.1268 -21.1182 -21.1182 -21.1119 -21.1119 -20.9069 -20.9069 -20.9044 -20.9044 -20.8984 -20.8984 -20.8970 -20.8970 -20.8745 -20.8745 -20.8669 -20.8669 -20.8596 -20.8596 -20.8545 -20.8545 -9.2631 -9.2631 -9.2590 -9.2590 -9.2556 -9.2556 -9.2503 -9.2503 -9.0121 -9.0121 -9.0080 -9.0080 -9.0018 -9.0018 -8.9997 -8.9997 -8.9898 -8.9898 -8.9848 -8.9848 -8.9827 -8.9827 -8.9758 -8.9758 -5.7735 -5.7735 -5.7599 -5.7599 -5.7373 -5.7373 -5.7135 -5.7135 -4.5895 -4.5895 -4.5418 -4.5418 -4.5311 -4.5311 -4.4873 -4.4873 -4.4386 -4.4386 -4.4004 -4.4004 -4.3809 -4.3809 -4.3422 -4.3422 -4.3321 -4.3321 -4.3152 -4.3152 -4.2832 -4.2832 -4.2714 -4.2714 -2.2353 -2.2353 -2.1801 -2.1801 -2.1684 -2.1684 -2.0788 -2.0788 -2.0652 -2.0652 -2.0372 -2.0372 -1.9991 -1.9991 -1.9881 -1.9881 -1.7740 -1.7740 -1.7364 -1.7364 -1.6889 -1.6889 -1.6640 -1.6640 -1.6303 -1.6303 -1.5755 -1.5755 -1.4755 -1.4755 -1.4552 -1.4552 -1.2899 -1.2899 -1.2856 -1.2856 -1.2488 -1.2488 -1.2310 -1.2310 -0.6714 -0.6714 -0.6577 -0.6577 -0.6371 -0.6371 -0.6184 -0.6184 -0.6017 -0.6017 -0.5743 -0.5743 -0.5505 -0.5505 -0.5356 -0.5356 -0.4727 -0.4727 -0.4647 -0.4647 -0.4444 -0.4444 -0.4389 -0.4389 9.3911 9.3911 10.0136 10.0136 10.2758 10.2758 10.6138 10.6138 10.6690 10.6690 10.8644 10.8644 10.9568 10.9568 11.0644 11.0644 11.4344 11.4344 11.5712 11.5712 11.7485 11.7485 11.8189 11.8189 11.9277 11.9277 11.9870 11.9870 12.0317 12.0317 12.1632 12.1632 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 = 0.4000-0.3908-0.0000 ( 13532 PWs) bands (ev): -25.5662 -25.5662 -25.5662 -25.5662 -25.5589 -25.5589 -25.5589 -25.5589 -22.5624 -22.5624 -22.5624 -22.5624 -22.5240 -22.5240 -22.5240 -22.5240 -21.1308 -21.1308 -21.1308 -21.1308 -21.1094 -21.1094 -21.1094 -21.1094 -20.9099 -20.9099 -20.9099 -20.9099 -20.9074 -20.9074 -20.9074 -20.9074 -20.8689 -20.8689 -20.8689 -20.8689 -20.8449 -20.8449 -20.8449 -20.8449 -9.2646 -9.2646 -9.2620 -9.2620 -9.2558 -9.2558 -9.2518 -9.2518 -9.0146 -9.0146 -9.0118 -9.0118 -9.0016 -9.0016 -9.0002 -9.0002 -8.9906 -8.9906 -8.9900 -8.9900 -8.9798 -8.9798 -8.9773 -8.9773 -5.7577 -5.7577 -5.7575 -5.7575 -5.7179 -5.7179 -5.7178 -5.7178 -4.5792 -4.5792 -4.5785 -4.5785 -4.4878 -4.4878 -4.4868 -4.4868 -4.4379 -4.4379 -4.4371 -4.4371 -4.3920 -4.3920 -4.3866 -4.3866 -4.3208 -4.3208 -4.3178 -4.3178 -4.2399 -4.2399 -4.2378 -4.2378 -2.2475 -2.2475 -2.2471 -2.2471 -2.0802 -2.0802 -2.0795 -2.0795 -2.0254 -2.0254 -2.0236 -2.0236 -1.9575 -1.9575 -1.9546 -1.9546 -1.8486 -1.8486 -1.8444 -1.8444 -1.7701 -1.7701 -1.7613 -1.7613 -1.6216 -1.6216 -1.6119 -1.6119 -1.3611 -1.3611 -1.3574 -1.3574 -1.3153 -1.3153 -1.3134 -1.3134 -1.2112 -1.2112 -1.2092 -1.2092 -0.6850 -0.6850 -0.6805 -0.6805 -0.6582 -0.6582 -0.6552 -0.6552 -0.5959 -0.5959 -0.5859 -0.5859 -0.5117 -0.5117 -0.5101 -0.5101 -0.4842 -0.4842 -0.4831 -0.4831 -0.4084 -0.4084 -0.4083 -0.4083 9.7475 9.7475 9.7479 9.7479 10.5013 10.5013 10.5021 10.5021 10.8670 10.8670 10.8671 10.8671 10.9573 10.9573 10.9576 10.9576 11.6096 11.6096 11.6100 11.6100 11.6791 11.6791 11.6809 11.6809 11.8782 11.8782 11.8810 11.8810 12.2216 12.2216 12.2220 12.2220 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 = 0.4000-0.3908 0.2112 ( 13500 PWs) bands (ev): -25.5644 -25.5644 -25.5644 -25.5644 -25.5607 -25.5607 -25.5607 -25.5607 -22.5550 -22.5550 -22.5550 -22.5550 -22.5318 -22.5318 -22.5318 -22.5318 -21.1272 -21.1272 -21.1272 -21.1272 -21.1123 -21.1123 -21.1123 -21.1123 -20.9078 -20.9078 -20.9078 -20.9078 -20.9063 -20.9063 -20.9063 -20.9063 -20.8656 -20.8656 -20.8656 -20.8656 -20.8516 -20.8516 -20.8516 -20.8516 -9.2630 -9.2630 -9.2611 -9.2611 -9.2563 -9.2563 -9.2537 -9.2537 -9.0128 -9.0128 -9.0115 -9.0115 -9.0028 -9.0028 -9.0018 -9.0018 -8.9889 -8.9889 -8.9871 -8.9871 -8.9823 -8.9823 -8.9794 -8.9794 -5.7482 -5.7482 -5.7481 -5.7481 -5.7282 -5.7282 -5.7282 -5.7282 -4.5524 -4.5524 -4.5524 -4.5524 -4.5028 -4.5028 -4.5024 -4.5024 -4.4180 -4.4180 -4.4165 -4.4165 -4.3747 -4.3747 -4.3655 -4.3655 -4.3414 -4.3414 -4.3354 -4.3354 -4.2764 -4.2764 -4.2748 -4.2748 -2.2088 -2.2088 -2.2082 -2.2082 -2.1023 -2.1023 -2.1012 -2.1012 -2.0667 -2.0667 -2.0660 -2.0660 -1.9860 -1.9860 -1.9854 -1.9854 -1.7956 -1.7956 -1.7937 -1.7937 -1.6960 -1.6960 -1.6862 -1.6862 -1.6160 -1.6160 -1.6040 -1.6040 -1.4480 -1.4480 -1.4445 -1.4445 -1.2831 -1.2831 -1.2813 -1.2813 -1.2287 -1.2287 -1.2269 -1.2269 -0.6720 -0.6720 -0.6691 -0.6691 -0.6541 -0.6541 -0.6529 -0.6529 -0.5937 -0.5937 -0.5883 -0.5883 -0.5197 -0.5197 -0.5188 -0.5188 -0.4702 -0.4702 -0.4693 -0.4693 -0.4314 -0.4314 -0.4311 -0.4311 9.9384 9.9384 9.9386 9.9386 10.4376 10.4376 10.4378 10.4378 10.6088 10.6088 10.6091 10.6091 10.9330 10.9330 10.9340 10.9340 11.6107 11.6107 11.6108 11.6108 11.6394 11.6394 11.6396 11.6396 12.0412 12.0412 12.0414 12.0414 12.1770 12.1770 12.1779 12.1779 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 2.9955 ev ! total energy = -1042.44890550 Ry Harris-Foulkes estimate = -1042.44890550 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -570.22667954 Ry hartree contribution = 363.82232920 Ry xc contribution = -211.81970648 Ry ewald contribution = -624.22484868 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file KBF4.save init_run : 13.06s CPU 8.57s WALL ( 1 calls) electrons : 341.39s CPU 255.60s WALL ( 1 calls) Called by init_run: wfcinit : 11.42s CPU 7.51s WALL ( 1 calls) potinit : 0.20s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 272.78s CPU 219.23s WALL ( 9 calls) sum_band : 64.06s CPU 33.57s WALL ( 9 calls) v_of_rho : 0.26s CPU 0.13s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.24s CPU 0.13s WALL ( 10 calls) newd : 4.30s CPU 2.68s WALL ( 10 calls) mix_rho : 0.16s CPU 0.09s WALL ( 9 calls) Called by c_bands: init_us_2 : 1.07s CPU 0.57s WALL ( 342 calls) cegterg : 262.48s CPU 213.79s WALL ( 162 calls) Called by sum_band: sum_band:bec : 4.49s CPU 2.27s WALL ( 162 calls) addusdens : 2.48s CPU 1.73s WALL ( 9 calls) Called by *egterg: h_psi : 160.75s CPU 111.87s WALL ( 730 calls) s_psi : 15.23s CPU 14.00s WALL ( 730 calls) g_psi : 0.28s CPU 0.30s WALL ( 550 calls) cdiaghg : 58.40s CPU 59.24s WALL ( 712 calls) cegterg:over : 12.60s CPU 12.57s WALL ( 550 calls) cegterg:upda : 10.10s CPU 10.15s WALL ( 550 calls) cegterg:last : 3.82s CPU 3.85s WALL ( 162 calls) cdiaghg:chol : 3.86s CPU 4.03s WALL ( 712 calls) cdiaghg:inve : 2.82s CPU 2.92s WALL ( 712 calls) cdiaghg:para : 5.73s CPU 5.72s WALL ( 1424 calls) Called by h_psi: h_psi:vloc : 128.39s CPU 84.48s WALL ( 730 calls) h_psi:vnl : 31.29s CPU 26.57s WALL ( 730 calls) add_vuspsi : 14.75s CPU 12.83s WALL ( 730 calls) General routines calbec : 28.46s CPU 19.82s WALL ( 892 calls) fft : 0.51s CPU 0.29s WALL ( 294 calls) ffts : 0.11s CPU 0.06s WALL ( 76 calls) fftw : 160.57s CPU 99.43s WALL ( 426500 calls) interpolate : 0.22s CPU 0.12s WALL ( 76 calls) Parallel routines fft_scatter : 50.76s CPU 35.63s WALL ( 426870 calls) PWSCF : 6m 3.11s CPU 4m37.21s WALL This run was terminated on: 0:28:31 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=