Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:42:55 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors 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 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 k-point group (pool) 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 80 66 18 3585 2676 396 Max 82 67 19 3589 2697 403 Sum 2917 2409 669 129135 96697 14397 bravais-lattice index = 14 lattice parameter (alat) = 10.4861 a.u. unit-cell volume = 1304.4653 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 67.0000 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)= 10.486090 celldm(2)= 1.023608 celldm(3)= 1.105244 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 1.023608 0.000000 ) a(3) = ( 0.000000 0.000000 1.105244 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.976937 -0.000000 ) b(3) = ( 0.000000 0.000000 0.904777 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 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 1121 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 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. # 4 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Na 9.00 22.98980 Na( 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5526221 ) 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 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5118039 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5118039 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5526221 ) 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 =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5526221 ) 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 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5118039 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5118039 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5526221 ) 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= 27 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2261944), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.4523887), wk = 0.0156250 k( 4) = ( 0.0000000 0.2442342 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2442342 0.2261944), wk = 0.0625000 k( 6) = ( 0.0000000 0.2442342 -0.4523887), wk = 0.0312500 k( 7) = ( 0.0000000 -0.4884683 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.4884683 0.2261944), wk = 0.0312500 k( 9) = ( 0.0000000 -0.4884683 -0.4523887), wk = 0.0156250 k( 10) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 -0.0000000 0.2261944), wk = 0.0625000 k( 12) = ( 0.2500000 -0.0000000 -0.4523887), wk = 0.0312500 k( 13) = ( 0.2500000 0.2442342 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.2442342 0.2261944), wk = 0.1250000 k( 15) = ( 0.2500000 0.2442342 -0.4523887), wk = 0.0625000 k( 16) = ( 0.2500000 -0.4884683 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.4884683 0.2261944), wk = 0.0625000 k( 18) = ( 0.2500000 -0.4884683 -0.4523887), wk = 0.0312500 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 20) = ( -0.5000000 0.0000000 0.2261944), wk = 0.0312500 k( 21) = ( -0.5000000 0.0000000 -0.4523887), wk = 0.0156250 k( 22) = ( -0.5000000 0.2442342 0.0000000), wk = 0.0312500 k( 23) = ( -0.5000000 0.2442342 0.2261944), wk = 0.0625000 k( 24) = ( -0.5000000 0.2442342 -0.4523887), wk = 0.0312500 k( 25) = ( -0.5000000 -0.4884683 0.0000000), wk = 0.0156250 k( 26) = ( -0.5000000 -0.4884683 0.2261944), wk = 0.0312500 k( 27) = ( -0.5000000 -0.4884683 -0.4523887), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 10) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 12) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 15) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 k( 16) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 18) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 20) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 21) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 22) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 23) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0625000 k( 24) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 25) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 26) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 129135 G-vectors FFT dimensions: ( 64, 64, 72) Smooth grid: 96697 G-vectors FFT dimensions: ( 60, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.22 Mb ( 688, 116) NL pseudopotentials 1.24 Mb ( 344, 236) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.03 Mb ( 3586) G-vector shells 0.01 Mb ( 1833) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.87 Mb ( 688, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 0.84 Mb ( 236, 2, 116) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 95.92857, renormalised to 96.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 7.4 secs per-process dynamical memory: 81.3 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.2 total cpu time spent up to now is 25.4 secs total energy = -714.44614425 Ry Harris-Foulkes estimate = -716.80920994 Ry estimated scf accuracy < 3.11121508 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-03, avg # of iterations = 4.6 total cpu time spent up to now is 44.3 secs total energy = -714.94972777 Ry Harris-Foulkes estimate = -716.96542950 Ry estimated scf accuracy < 4.44443754 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-03, avg # of iterations = 4.0 total cpu time spent up to now is 59.8 secs total energy = -715.87319369 Ry Harris-Foulkes estimate = -715.88945300 Ry estimated scf accuracy < 0.04146702 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-05, avg # of iterations = 5.2 total cpu time spent up to now is 78.7 secs total energy = -715.88907505 Ry Harris-Foulkes estimate = -715.89307374 Ry estimated scf accuracy < 0.00706030 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.35E-06, avg # of iterations = 4.6 total cpu time spent up to now is 95.3 secs total energy = -715.89045123 Ry Harris-Foulkes estimate = -715.89081934 Ry estimated scf accuracy < 0.00064913 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.76E-07, avg # of iterations = 3.8 total cpu time spent up to now is 111.8 secs total energy = -715.89062459 Ry Harris-Foulkes estimate = -715.89078018 Ry estimated scf accuracy < 0.00035493 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-07, avg # of iterations = 4.5 negative rho (up, down): 7.935E-07 0.000E+00 total cpu time spent up to now is 126.1 secs total energy = -715.89068844 Ry Harris-Foulkes estimate = -715.89068727 Ry estimated scf accuracy < 0.00000324 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-09, avg # of iterations = 4.1 negative rho (up, down): 1.928E-06 0.000E+00 total cpu time spent up to now is 144.2 secs total energy = -715.89069147 Ry Harris-Foulkes estimate = -715.89069158 Ry estimated scf accuracy < 0.00000058 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-10, avg # of iterations = 3.4 negative rho (up, down): 2.074E-06 0.000E+00 total cpu time spent up to now is 158.5 secs total energy = -715.89069157 Ry Harris-Foulkes estimate = -715.89069158 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-11, avg # of iterations = 3.6 negative rho (up, down): 2.104E-06 0.000E+00 total cpu time spent up to now is 174.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12091 PWs) bands (ev): -45.1165 -45.1165 -45.1114 -45.1114 -45.1037 -45.1037 -45.0989 -45.0989 -20.9554 -20.9554 -20.9287 -20.9287 -17.2318 -17.2318 -17.2206 -17.2206 -17.2068 -17.2068 -17.1779 -17.1779 -17.0723 -17.0723 -17.0583 -17.0583 -17.0414 -17.0414 -17.0186 -17.0186 -17.0083 -17.0083 -16.9696 -16.9696 -16.9282 -16.9282 -16.9271 -16.9271 -13.3306 -13.3306 -13.2004 -13.2004 -11.8737 -11.8737 -11.8672 -11.8672 -11.7440 -11.7440 -11.7426 -11.7426 -5.8099 -5.8099 -5.6888 -5.6888 -5.0351 -5.0351 -4.8939 -4.8939 -4.8602 -4.8602 -4.7275 -4.7275 -0.5291 -0.5291 -0.3140 -0.3140 0.5060 0.5060 0.8250 0.8250 1.0663 1.0663 1.1219 1.1219 1.1803 1.1803 1.5902 1.5902 3.3590 3.3590 3.6177 3.6177 3.6312 3.6312 3.6790 3.6790 3.7567 3.7567 3.9139 3.9139 4.0259 4.0259 4.1698 4.1698 4.8051 4.8051 4.8496 4.8496 8.1794 8.1794 11.0634 11.0635 11.1978 11.1978 11.4348 11.4348 11.5635 11.5635 11.8499 11.8499 12.0432 12.0432 12.3796 12.3796 12.5497 12.5497 12.6200 12.6200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2262 ( 12090 PWs) bands (ev): -45.1152 -45.1152 -45.1112 -45.1112 -45.1039 -45.1039 -45.1001 -45.1001 -20.9512 -20.9512 -20.9323 -20.9323 -17.2182 -17.2182 -17.2138 -17.2138 -17.2048 -17.2048 -17.1793 -17.1793 -17.0673 -17.0673 -17.0508 -17.0508 -17.0345 -17.0345 -17.0278 -17.0278 -17.0046 -17.0046 -16.9735 -16.9735 -16.9451 -16.9451 -16.9432 -16.9432 -13.3165 -13.3165 -13.2248 -13.2248 -11.8740 -11.8740 -11.8692 -11.8692 -11.7436 -11.7436 -11.7426 -11.7426 -5.7699 -5.7699 -5.6888 -5.6888 -4.9823 -4.9823 -4.8874 -4.8874 -4.8435 -4.8435 -4.7420 -4.7420 -0.4968 -0.4968 -0.3599 -0.3599 0.5496 0.5496 0.7757 0.7757 1.0663 1.0663 1.0858 1.0858 1.1591 1.1591 1.3507 1.3507 3.4415 3.4415 3.5572 3.5572 3.5743 3.5743 3.7681 3.7681 3.8024 3.8024 3.8279 3.8279 4.0491 4.0491 4.1471 4.1471 4.8247 4.8247 4.8605 4.8605 8.7605 8.7605 10.8837 10.8837 10.9207 10.9207 11.2634 11.2634 11.3697 11.3697 11.6016 11.6016 12.2290 12.2290 12.4286 12.4286 12.6253 12.6253 12.7779 12.7779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4524 ( 12054 PWs) bands (ev): -45.1126 -45.1126 -45.1126 -45.1126 -45.1026 -45.1026 -45.1026 -45.1026 -20.9414 -20.9414 -20.9414 -20.9414 -17.2077 -17.2077 -17.2077 -17.2077 -17.1892 -17.1892 -17.1892 -17.1892 -17.0489 -17.0489 -17.0489 -17.0489 -17.0328 -17.0328 -17.0328 -17.0328 -16.9908 -16.9908 -16.9908 -16.9908 -16.9628 -16.9628 -16.9628 -16.9628 -13.2758 -13.2758 -13.2758 -13.2758 -11.8727 -11.8727 -11.8727 -11.8727 -11.7429 -11.7429 -11.7429 -11.7429 -5.7109 -5.7109 -5.7109 -5.7109 -4.9039 -4.9039 -4.9039 -4.9039 -4.7897 -4.7897 -4.7897 -4.7897 -0.4346 -0.4346 -0.4346 -0.4346 0.6605 0.6605 0.6605 0.6605 1.0693 1.0693 1.0693 1.0693 1.1149 1.1149 1.1149 1.1149 3.5336 3.5336 3.5336 3.5336 3.6354 3.6354 3.6354 3.6354 3.8330 3.8330 3.8330 3.8330 4.0965 4.0965 4.0965 4.0965 4.8576 4.8576 4.8576 4.8576 9.8778 9.8778 9.8778 9.8778 11.0263 11.0263 11.0263 11.0263 11.7278 11.7278 11.7278 11.7278 11.8585 11.8585 11.8585 11.8585 12.5543 12.5543 12.5543 12.5543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2442-0.0000 ( 12080 PWs) bands (ev): -45.1157 -45.1157 -45.1121 -45.1121 -45.1030 -45.1030 -45.0996 -45.0996 -20.9506 -20.9506 -20.9317 -20.9317 -17.2278 -17.2278 -17.2184 -17.2184 -17.2062 -17.2062 -17.1854 -17.1854 -17.0627 -17.0627 -17.0596 -17.0596 -17.0454 -17.0454 -17.0159 -17.0159 -17.0091 -17.0091 -16.9755 -16.9755 -16.9291 -16.9291 -16.9268 -16.9268 -13.3101 -13.3101 -13.2174 -13.2174 -11.8737 -11.8737 -11.8718 -11.8718 -11.7631 -11.7631 -11.7604 -11.7604 -5.7786 -5.7786 -5.6913 -5.6913 -5.0079 -5.0079 -4.9163 -4.9163 -4.7940 -4.7940 -4.7011 -4.7011 -0.3770 -0.3770 -0.1976 -0.1976 0.5272 0.5272 0.8350 0.8350 1.0644 1.0644 1.0982 1.0982 1.1848 1.1848 1.5195 1.5195 3.3877 3.3877 3.6162 3.6162 3.6402 3.6402 3.6899 3.6899 3.7028 3.7028 3.7672 3.7672 3.7974 3.7974 3.8182 3.8182 4.6731 4.6731 4.7080 4.7080 8.6675 8.6675 10.8534 10.8534 10.9961 10.9961 11.4179 11.4179 11.6759 11.6759 11.9310 11.9310 12.1544 12.1544 12.3789 12.3789 12.6658 12.6658 12.7847 12.7847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2442 0.2262 ( 12098 PWs) bands (ev): -45.1146 -45.1146 -45.1117 -45.1117 -45.1035 -45.1035 -45.1007 -45.1007 -20.9475 -20.9475 -20.9341 -20.9341 -17.2166 -17.2166 -17.2121 -17.2121 -17.2029 -17.2029 -17.1855 -17.1855 -17.0608 -17.0608 -17.0520 -17.0520 -17.0377 -17.0377 -17.0193 -17.0193 -17.0087 -17.0087 -16.9794 -16.9794 -16.9465 -16.9465 -16.9429 -16.9429 -13.3016 -13.3016 -13.2362 -13.2362 -11.8745 -11.8745 -11.8730 -11.8730 -11.7626 -11.7626 -11.7608 -11.7608 -5.7449 -5.7449 -5.6848 -5.6848 -4.9641 -4.9641 -4.9008 -4.9008 -4.7819 -4.7819 -4.7100 -4.7100 -0.3472 -0.3472 -0.2332 -0.2332 0.5696 0.5696 0.7861 0.7861 1.0465 1.0465 1.0841 1.0841 1.1279 1.1279 1.3111 1.3111 3.3965 3.3965 3.5481 3.5481 3.6347 3.6347 3.7150 3.7150 3.7413 3.7413 3.7687 3.7687 3.8105 3.8105 3.8310 3.8310 4.6894 4.6894 4.7164 4.7164 9.2113 9.2113 10.9387 10.9387 11.0555 11.0555 11.1943 11.1943 11.5558 11.5558 11.6429 11.6429 12.0790 12.0790 12.3528 12.3528 12.5811 12.5811 12.8151 12.8151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2442-0.4524 ( 12098 PWs) bands (ev): -45.1123 -45.1123 -45.1123 -45.1123 -45.1029 -45.1029 -45.1029 -45.1029 -20.9404 -20.9404 -20.9404 -20.9404 -17.2088 -17.2088 -17.2045 -17.2045 -17.1932 -17.1932 -17.1891 -17.1891 -17.0519 -17.0519 -17.0436 -17.0436 -17.0273 -17.0273 -17.0272 -17.0272 -17.0026 -17.0026 -16.9882 -16.9882 -16.9682 -16.9682 -16.9616 -16.9616 -13.2742 -13.2742 -13.2739 -13.2739 -11.8748 -11.8748 -11.8746 -11.8746 -11.7616 -11.7616 -11.7616 -11.7616 -5.7060 -5.7060 -5.6867 -5.6867 -4.9031 -4.9031 -4.9011 -4.9011 -4.7539 -4.7539 -4.7300 -4.7300 -0.2932 -0.2932 -0.2899 -0.2899 0.6691 0.6691 0.6781 0.6781 1.0220 1.0220 1.0241 1.0241 1.1125 1.1125 1.1147 1.1147 3.4440 3.4440 3.4529 3.4529 3.6779 3.6779 3.6825 3.6825 3.7845 3.7845 3.7921 3.7921 3.8226 3.8226 3.8302 3.8302 4.7127 4.7127 4.7180 4.7180 10.2523 10.2523 10.2550 10.2550 11.1617 11.1617 11.1667 11.1667 11.7834 11.7834 11.7883 11.7883 11.8118 11.8118 11.8179 11.8179 12.3622 12.3622 12.3744 12.3744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4885 0.0000 ( 12052 PWs) bands (ev): -45.1139 -45.1139 -45.1139 -45.1139 -45.1013 -45.1013 -45.1013 -45.1013 -20.9403 -20.9403 -20.9403 -20.9403 -17.2196 -17.2196 -17.2196 -17.2196 -17.1994 -17.1994 -17.1994 -17.1994 -17.0578 -17.0578 -17.0578 -17.0578 -17.0355 -17.0355 -17.0355 -17.0355 -16.9908 -16.9908 -16.9908 -16.9908 -16.9283 -16.9283 -16.9283 -16.9283 -13.2622 -13.2622 -13.2622 -13.2622 -11.8685 -11.8685 -11.8685 -11.8685 -11.7865 -11.7865 -11.7865 -11.7865 -5.7212 -5.7212 -5.7212 -5.7212 -4.9582 -4.9582 -4.9582 -4.9582 -4.7011 -4.7011 -4.7011 -4.7011 -0.1586 -0.1586 -0.1586 -0.1586 0.7975 0.7975 0.7975 0.7975 0.9534 0.9534 0.9534 0.9534 1.3473 1.3473 1.3473 1.3473 3.4332 3.4332 3.4332 3.4332 3.5508 3.5508 3.5508 3.5508 3.6750 3.6750 3.6750 3.6750 3.6908 3.6908 3.6908 3.6908 4.5669 4.5669 4.5669 4.5669 9.6969 9.6969 9.6969 9.6969 11.1520 11.1520 11.1520 11.1520 12.2479 12.2479 12.2479 12.2479 12.4417 12.4417 12.4417 12.4417 12.4820 12.4820 12.4820 12.4820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4885 0.2262 ( 12070 PWs) bands (ev): -45.1130 -45.1130 -45.1130 -45.1130 -45.1022 -45.1022 -45.1022 -45.1022 -20.9399 -20.9399 -20.9399 -20.9399 -17.2127 -17.2127 -17.2116 -17.2116 -17.1975 -17.1975 -17.1959 -17.1959 -17.0539 -17.0539 -17.0536 -17.0536 -17.0301 -17.0301 -17.0298 -17.0298 -16.9960 -16.9960 -16.9939 -16.9939 -16.9457 -16.9457 -16.9442 -16.9442 -13.2673 -13.2673 -13.2673 -13.2673 -11.8694 -11.8694 -11.8694 -11.8694 -11.7865 -11.7865 -11.7865 -11.7865 -5.7013 -5.7013 -5.7010 -5.7010 -4.9301 -4.9301 -4.9275 -4.9275 -4.7001 -4.7001 -4.6976 -4.6976 -0.1509 -0.1509 -0.1502 -0.1502 0.8078 0.8078 0.8098 0.8098 0.9171 0.9171 0.9185 0.9185 1.2109 1.2109 1.2112 1.2112 3.4449 3.4449 3.4450 3.4450 3.4700 3.4700 3.4715 3.4715 3.6802 3.6802 3.6831 3.6831 3.7683 3.7683 3.7707 3.7707 4.5762 4.5762 4.5762 4.5762 10.1408 10.1408 10.1536 10.1536 11.1345 11.1345 11.1402 11.1402 11.9479 11.9479 11.9669 11.9669 12.2383 12.2383 12.2412 12.2412 12.4693 12.4693 12.4807 12.4807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4885-0.4524 ( 12132 PWs) bands (ev): -45.1119 -45.1119 -45.1119 -45.1119 -45.1033 -45.1033 -45.1033 -45.1033 -20.9395 -20.9395 -20.9395 -20.9395 -17.2057 -17.2057 -17.2057 -17.2057 -17.1930 -17.1930 -17.1930 -17.1930 -17.0467 -17.0467 -17.0467 -17.0467 -17.0208 -17.0208 -17.0208 -17.0208 -17.0017 -17.0017 -17.0017 -17.0017 -16.9661 -16.9661 -16.9661 -16.9661 -13.2724 -13.2724 -13.2724 -13.2724 -11.8703 -11.8703 -11.8703 -11.8703 -11.7865 -11.7865 -11.7865 -11.7865 -5.6827 -5.6827 -5.6827 -5.6827 -4.8987 -4.8987 -4.8987 -4.8987 -4.6940 -4.6940 -4.6940 -4.6940 -0.1399 -0.1399 -0.1399 -0.1399 0.8180 0.8180 0.8180 0.8180 0.8707 0.8707 0.8707 0.8707 1.0847 1.0847 1.0847 1.0847 3.4162 3.4162 3.4162 3.4162 3.4633 3.4633 3.4633 3.4633 3.6897 3.6897 3.6897 3.6897 3.8227 3.8227 3.8227 3.8227 4.5863 4.5863 4.5863 4.5863 10.8872 10.8872 10.8872 10.8872 11.1785 11.1785 11.1785 11.1785 11.3745 11.3745 11.3745 11.3745 11.8746 11.8746 11.8746 11.8746 12.4109 12.4109 12.4109 12.4109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 12061 PWs) bands (ev): -45.1164 -45.1164 -45.1114 -45.1114 -45.1037 -45.1037 -45.0989 -45.0989 -20.9558 -20.9558 -20.9286 -20.9286 -17.2319 -17.2319 -17.2210 -17.2210 -17.2062 -17.2062 -17.1776 -17.1776 -17.0728 -17.0728 -17.0584 -17.0584 -17.0409 -17.0409 -17.0184 -17.0184 -17.0084 -17.0084 -16.9698 -16.9698 -16.9282 -16.9282 -16.9271 -16.9271 -13.3056 -13.3056 -13.2003 -13.2003 -11.9256 -11.9256 -11.8567 -11.8567 -11.7480 -11.7480 -11.7358 -11.7358 -5.8104 -5.8104 -5.6884 -5.6884 -5.0336 -5.0336 -4.8916 -4.8916 -4.8763 -4.8763 -4.7362 -4.7362 -0.4371 -0.4371 -0.2735 -0.2735 0.6453 0.6453 0.8827 0.8827 1.0953 1.0953 1.1598 1.1598 1.1985 1.1985 1.5620 1.5620 3.3584 3.3584 3.3940 3.3940 3.4246 3.4246 3.4410 3.4410 3.7933 3.7933 3.8777 3.8777 4.0072 4.0072 4.1422 4.1422 4.8651 4.8651 4.9723 4.9723 8.7256 8.7256 10.9814 10.9814 11.0637 11.0637 11.0736 11.0736 11.5784 11.5784 11.8091 11.8091 11.9094 11.9094 12.2176 12.2176 12.6051 12.6051 12.7614 12.7614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2262 ( 12074 PWs) bands (ev): -45.1152 -45.1152 -45.1112 -45.1112 -45.1039 -45.1039 -45.1001 -45.1001 -20.9514 -20.9514 -20.9322 -20.9322 -17.2185 -17.2185 -17.2139 -17.2139 -17.2046 -17.2046 -17.1793 -17.1793 -17.0680 -17.0680 -17.0503 -17.0503 -17.0338 -17.0338 -17.0279 -17.0279 -17.0045 -17.0045 -16.9738 -16.9738 -16.9454 -16.9454 -16.9434 -16.9434 -13.2944 -13.2944 -13.2203 -13.2203 -11.9170 -11.9170 -11.8680 -11.8680 -11.7460 -11.7460 -11.7374 -11.7374 -5.7721 -5.7721 -5.6894 -5.6894 -4.9814 -4.9814 -4.8862 -4.8862 -4.8587 -4.8587 -4.7519 -4.7519 -0.4080 -0.4080 -0.3026 -0.3026 0.6758 0.6758 0.8423 0.8423 1.0962 1.0962 1.1070 1.1070 1.1768 1.1768 1.3380 1.3380 3.3591 3.3591 3.3806 3.3806 3.4735 3.4735 3.5266 3.5266 3.7745 3.7745 3.8153 3.8153 4.0252 4.0252 4.1197 4.1197 4.8879 4.8879 4.9644 4.9644 9.2656 9.2656 10.8508 10.8508 11.0532 11.0532 11.1064 11.1064 11.3723 11.3723 11.6701 11.6701 12.1693 12.1693 12.2179 12.2179 12.5143 12.5143 12.7582 12.7582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.4524 ( 12058 PWs) bands (ev): -45.1125 -45.1125 -45.1125 -45.1125 -45.1026 -45.1026 -45.1026 -45.1026 -20.9414 -20.9414 -20.9414 -20.9414 -17.2077 -17.2077 -17.2077 -17.2077 -17.1898 -17.1898 -17.1898 -17.1898 -17.0495 -17.0495 -17.0495 -17.0495 -17.0315 -17.0315 -17.0315 -17.0315 -16.9913 -16.9913 -16.9913 -16.9913 -16.9632 -16.9632 -16.9632 -16.9632 -13.2618 -13.2618 -13.2618 -13.2618 -11.8938 -11.8938 -11.8938 -11.8938 -11.7415 -11.7415 -11.7415 -11.7415 -5.7136 -5.7136 -5.7136 -5.7136 -4.9043 -4.9043 -4.9043 -4.9043 -4.8019 -4.8019 -4.8019 -4.8019 -0.3543 -0.3543 -0.3543 -0.3543 0.7545 0.7545 0.7545 0.7545 1.0751 1.0751 1.0751 1.0751 1.1362 1.1362 1.1362 1.1362 3.3577 3.3577 3.3577 3.3577 3.6536 3.6536 3.6536 3.6536 3.6791 3.6791 3.6791 3.6791 4.0689 4.0689 4.0689 4.0689 4.9337 4.9337 4.9337 4.9337 10.2919 10.2919 10.2919 10.2919 11.1185 11.1185 11.1185 11.1185 11.6593 11.6593 11.6593 11.6593 11.6941 11.6941 11.6941 11.6941 12.5430 12.5430 12.5430 12.5430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2442-0.0000 ( 12077 PWs) bands (ev): -45.1157 -45.1157 -45.1121 -45.1121 -45.1030 -45.1030 -45.0996 -45.0996 -20.9509 -20.9509 -20.9317 -20.9317 -17.2277 -17.2277 -17.2189 -17.2189 -17.2059 -17.2059 -17.1854 -17.1854 -17.0631 -17.0631 -17.0597 -17.0597 -17.0451 -17.0451 -17.0161 -17.0161 -17.0090 -17.0090 -16.9756 -16.9756 -16.9291 -16.9291 -16.9268 -16.9268 -13.2853 -13.2853 -13.2108 -13.2108 -11.9304 -11.9304 -11.8678 -11.8678 -11.7620 -11.7620 -11.7579 -11.7579 -5.7758 -5.7758 -5.6882 -5.6882 -5.0032 -5.0032 -4.9098 -4.9098 -4.8032 -4.8032 -4.7047 -4.7047 -0.2948 -0.2948 -0.1616 -0.1616 0.6470 0.6470 0.8767 0.8767 1.0415 1.0415 1.0899 1.0899 1.2310 1.2310 1.5191 1.5191 3.2630 3.2630 3.3695 3.3695 3.4505 3.4505 3.4582 3.4582 3.7342 3.7342 3.7879 3.7879 3.8989 3.8989 3.9047 3.9047 4.7383 4.7383 4.8189 4.8189 9.0868 9.0868 10.7133 10.7133 10.9884 10.9884 11.2968 11.2968 11.6688 11.6688 11.7029 11.7029 12.1210 12.1210 12.3095 12.3095 12.5697 12.5697 12.8758 12.8758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2442 0.2262 ( 12072 PWs) bands (ev): -45.1145 -45.1145 -45.1116 -45.1116 -45.1035 -45.1035 -45.1007 -45.1007 -20.9477 -20.9477 -20.9341 -20.9341 -17.2167 -17.2167 -17.2126 -17.2126 -17.2027 -17.2027 -17.1857 -17.1857 -17.0615 -17.0615 -17.0516 -17.0516 -17.0370 -17.0370 -17.0198 -17.0198 -17.0082 -17.0082 -16.9794 -16.9794 -16.9467 -16.9467 -16.9430 -16.9430 -13.2790 -13.2790 -13.2265 -13.2265 -11.9205 -11.9205 -11.8754 -11.8754 -11.7637 -11.7637 -11.7602 -11.7602 -5.7430 -5.7430 -5.6829 -5.6829 -4.9605 -4.9605 -4.8953 -4.8953 -4.7900 -4.7900 -4.7150 -4.7150 -0.2688 -0.2688 -0.1835 -0.1835 0.6757 0.6757 0.8328 0.8328 1.0202 1.0202 1.0650 1.0650 1.1741 1.1741 1.3355 1.3355 3.2712 3.2712 3.3567 3.3567 3.4772 3.4772 3.5381 3.5381 3.7095 3.7095 3.7828 3.7828 3.8549 3.8549 3.9056 3.9056 4.7555 4.7555 4.8139 4.8139 9.5975 9.5975 10.8763 10.8763 11.0030 11.0030 11.3469 11.3469 11.4102 11.4102 11.5995 11.5995 12.1216 12.1216 12.3935 12.3935 12.5025 12.5025 12.6420 12.6420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2442-0.4524 ( 12088 PWs) bands (ev): -45.1122 -45.1122 -45.1122 -45.1122 -45.1029 -45.1029 -45.1029 -45.1029 -20.9405 -20.9405 -20.9404 -20.9404 -17.2098 -17.2098 -17.2035 -17.2035 -17.1949 -17.1949 -17.1888 -17.1888 -17.0525 -17.0525 -17.0431 -17.0431 -17.0272 -17.0272 -17.0262 -17.0262 -17.0030 -17.0030 -16.9879 -16.9879 -16.9688 -16.9688 -16.9619 -16.9619 -13.2576 -13.2576 -13.2573 -13.2573 -11.8970 -11.8970 -11.8968 -11.8968 -11.7639 -11.7639 -11.7638 -11.7638 -5.7023 -5.7023 -5.6887 -5.6887 -4.8995 -4.8995 -4.8986 -4.8986 -4.7568 -4.7568 -4.7399 -4.7399 -0.2226 -0.2226 -0.2225 -0.2225 0.7408 0.7408 0.7480 0.7480 0.9925 0.9925 0.9975 0.9975 1.1595 1.1595 1.1601 1.1601 3.3073 3.3073 3.3107 3.3107 3.6029 3.6029 3.6108 3.6108 3.6873 3.6873 3.6885 3.6885 3.8626 3.8626 3.8668 3.8668 4.7893 4.7893 4.7925 4.7925 10.5558 10.5558 10.5581 10.5581 11.1916 11.1916 11.1927 11.1927 11.5675 11.5675 11.5690 11.5690 11.9231 11.9231 11.9247 11.9247 12.3497 12.3497 12.3606 12.3606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4885 0.0000 ( 12084 PWs) bands (ev): -45.1139 -45.1139 -45.1139 -45.1139 -45.1013 -45.1013 -45.1013 -45.1013 -20.9404 -20.9404 -20.9404 -20.9404 -17.2197 -17.2197 -17.2197 -17.2197 -17.1996 -17.1996 -17.1996 -17.1996 -17.0578 -17.0578 -17.0578 -17.0578 -17.0357 -17.0357 -17.0357 -17.0357 -16.9908 -16.9908 -16.9908 -16.9908 -16.9283 -16.9283 -16.9283 -16.9283 -13.2433 -13.2433 -13.2433 -13.2433 -11.9061 -11.9061 -11.9061 -11.9061 -11.7787 -11.7787 -11.7787 -11.7787 -5.7154 -5.7154 -5.7154 -5.7154 -4.9495 -4.9495 -4.9495 -4.9495 -4.7003 -4.7003 -4.7003 -4.7003 -0.0941 -0.0941 -0.0941 -0.0941 0.7976 0.7976 0.7976 0.7976 0.9514 0.9514 0.9514 0.9514 1.3864 1.3864 1.3864 1.3864 3.2865 3.2865 3.2865 3.2865 3.3706 3.3706 3.3706 3.3706 3.6208 3.6208 3.6208 3.6208 3.8655 3.8655 3.8655 3.8655 4.6506 4.6506 4.6506 4.6506 9.8764 9.8764 9.8764 9.8764 11.1675 11.1675 11.1675 11.1675 11.9748 11.9748 11.9748 11.9748 12.3473 12.3473 12.3473 12.3473 12.3924 12.3924 12.3924 12.3924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4885 0.2262 ( 12098 PWs) bands (ev): -45.1130 -45.1130 -45.1130 -45.1130 -45.1022 -45.1022 -45.1022 -45.1022 -20.9400 -20.9400 -20.9400 -20.9400 -17.2128 -17.2128 -17.2124 -17.2124 -17.1973 -17.1973 -17.1966 -17.1966 -17.0540 -17.0540 -17.0535 -17.0535 -17.0302 -17.0302 -17.0300 -17.0300 -16.9957 -16.9957 -16.9936 -16.9936 -16.9459 -16.9459 -16.9444 -16.9444 -13.2483 -13.2483 -13.2483 -13.2483 -11.9007 -11.9007 -11.9005 -11.9005 -11.7849 -11.7849 -11.7848 -11.7848 -5.6964 -5.6964 -5.6958 -5.6958 -4.9226 -4.9226 -4.9203 -4.9203 -4.6993 -4.6993 -4.6968 -4.6968 -0.0866 -0.0866 -0.0856 -0.0856 0.7836 0.7836 0.7862 0.7862 0.9307 0.9307 0.9308 0.9308 1.2671 1.2671 1.2684 1.2684 3.2803 3.2803 3.2811 3.2811 3.3950 3.3950 3.3962 3.3962 3.6386 3.6386 3.6398 3.6398 3.8377 3.8377 3.8385 3.8385 4.6552 4.6552 4.6554 4.6554 10.2899 10.2899 10.3062 10.3062 11.1530 11.1530 11.1569 11.1569 11.7842 11.7842 11.7842 11.7842 12.2161 12.2161 12.2393 12.2393 12.5089 12.5089 12.5163 12.5163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4885-0.4524 ( 12092 PWs) bands (ev): -45.1119 -45.1119 -45.1119 -45.1119 -45.1033 -45.1033 -45.1033 -45.1033 -20.9395 -20.9395 -20.9395 -20.9395 -17.2067 -17.2067 -17.2067 -17.2067 -17.1927 -17.1927 -17.1927 -17.1927 -17.0466 -17.0466 -17.0466 -17.0466 -17.0210 -17.0210 -17.0210 -17.0210 -17.0009 -17.0009 -17.0009 -17.0009 -16.9664 -16.9664 -16.9664 -16.9664 -13.2532 -13.2532 -13.2532 -13.2532 -11.8944 -11.8944 -11.8944 -11.8944 -11.7916 -11.7916 -11.7916 -11.7916 -5.6783 -5.6783 -5.6783 -5.6783 -4.8930 -4.8930 -4.8930 -4.8930 -4.6932 -4.6932 -4.6932 -4.6932 -0.0754 -0.0754 -0.0754 -0.0754 0.7516 0.7516 0.7516 0.7516 0.9175 0.9175 0.9175 0.9175 1.1570 1.1570 1.1570 1.1570 3.2813 3.2813 3.2813 3.2813 3.4260 3.4260 3.4260 3.4260 3.6722 3.6722 3.6722 3.6722 3.7929 3.7929 3.7929 3.7929 4.6599 4.6599 4.6599 4.6599 11.0505 11.0505 11.0505 11.0505 11.0789 11.0789 11.0789 11.0789 11.3841 11.3841 11.3841 11.3841 12.1054 12.1054 12.1054 12.1054 12.3393 12.3393 12.3393 12.3393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 12060 PWs) bands (ev): -45.1164 -45.1164 -45.1114 -45.1114 -45.1036 -45.1036 -45.0989 -45.0989 -20.9561 -20.9561 -20.9284 -20.9284 -17.2313 -17.2313 -17.2221 -17.2221 -17.2057 -17.2057 -17.1774 -17.1774 -17.0730 -17.0730 -17.0588 -17.0588 -17.0405 -17.0405 -17.0182 -17.0182 -17.0086 -17.0086 -16.9700 -16.9700 -16.9282 -16.9282 -16.9271 -16.9271 -13.2726 -13.2726 -13.2077 -13.2077 -11.9604 -11.9604 -11.8635 -11.8635 -11.7491 -11.7491 -11.7319 -11.7319 -5.8115 -5.8115 -5.6878 -5.6878 -5.0322 -5.0322 -4.8930 -4.8930 -4.8887 -4.8887 -4.7450 -4.7450 -0.3042 -0.3042 -0.2545 -0.2545 0.8080 0.8080 0.9308 0.9308 1.1230 1.1230 1.2093 1.2093 1.2207 1.2207 1.5167 1.5167 3.0798 3.0798 3.1161 3.1161 3.3453 3.3453 3.4352 3.4352 3.8173 3.8173 3.8350 3.8350 3.9895 3.9895 4.1157 4.1157 4.9386 4.9386 5.0890 5.0890 9.7525 9.7525 10.0242 10.0242 10.9036 10.9036 10.9198 10.9198 11.5013 11.5013 11.6220 11.6220 12.2285 12.2285 12.2827 12.2827 12.6784 12.6784 12.7152 12.7152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2262 ( 12056 PWs) bands (ev): -45.1152 -45.1152 -45.1112 -45.1112 -45.1039 -45.1039 -45.1001 -45.1001 -20.9516 -20.9516 -20.9321 -20.9321 -17.2175 -17.2175 -17.2150 -17.2150 -17.2046 -17.2046 -17.1794 -17.1794 -17.0686 -17.0686 -17.0499 -17.0499 -17.0331 -17.0331 -17.0280 -17.0280 -17.0046 -17.0046 -16.9740 -16.9740 -16.9457 -16.9457 -16.9434 -16.9434 -13.2665 -13.2665 -13.2209 -13.2209 -11.9481 -11.9481 -11.8791 -11.8791 -11.7464 -11.7464 -11.7342 -11.7342 -5.7748 -5.7748 -5.6899 -5.6899 -4.9806 -4.9806 -4.8851 -4.8851 -4.8735 -4.8735 -4.7618 -4.7618 -0.2884 -0.2884 -0.2532 -0.2532 0.8198 0.8198 0.9055 0.9055 1.1226 1.1226 1.1320 1.1320 1.1915 1.1915 1.3183 1.3183 3.1186 3.1186 3.1261 3.1261 3.3767 3.3767 3.5104 3.5104 3.7645 3.7645 3.7971 3.7971 4.0021 4.0021 4.0924 4.0924 4.9604 4.9604 5.0672 5.0672 10.2415 10.2415 10.2691 10.2691 10.9456 10.9456 10.9503 10.9503 11.4380 11.4380 11.9434 11.9434 12.0584 12.0584 12.2259 12.2259 12.4619 12.4619 12.4871 12.4871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.4524 ( 12076 PWs) bands (ev): -45.1126 -45.1126 -45.1126 -45.1126 -45.1026 -45.1026 -45.1026 -45.1026 -20.9414 -20.9414 -20.9414 -20.9414 -17.2077 -17.2077 -17.2077 -17.2077 -17.1904 -17.1904 -17.1904 -17.1904 -17.0500 -17.0500 -17.0500 -17.0500 -17.0303 -17.0303 -17.0303 -17.0303 -16.9918 -16.9918 -16.9918 -16.9918 -16.9636 -16.9636 -16.9636 -16.9636 -13.2474 -13.2474 -13.2474 -13.2474 -11.9152 -11.9152 -11.9152 -11.9152 -11.7401 -11.7401 -11.7401 -11.7401 -5.7165 -5.7165 -5.7165 -5.7165 -4.9049 -4.9049 -4.9049 -4.9049 -4.8141 -4.8141 -4.8141 -4.8141 -0.2605 -0.2605 -0.2605 -0.2605 0.8503 0.8503 0.8503 0.8503 1.0786 1.0786 1.0786 1.0786 1.1573 1.1573 1.1573 1.1573 3.1264 3.1264 3.1264 3.1264 3.5824 3.5824 3.5824 3.5824 3.6731 3.6731 3.6731 3.6731 4.0405 4.0405 4.0405 4.0405 5.0140 5.0140 5.0140 5.0140 10.7191 10.7191 10.7191 10.7191 11.2504 11.2504 11.2504 11.2504 11.5209 11.5209 11.5209 11.5209 11.8145 11.8145 11.8145 11.8145 12.2016 12.2016 12.2016 12.2016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2442 0.0000 ( 12072 PWs) bands (ev): -45.1157 -45.1157 -45.1121 -45.1121 -45.1030 -45.1030 -45.0996 -45.0996 -20.9512 -20.9512 -20.9316 -20.9316 -17.2269 -17.2269 -17.2198 -17.2198 -17.2057 -17.2057 -17.1855 -17.1855 -17.0628 -17.0628 -17.0603 -17.0603 -17.0447 -17.0447 -17.0163 -17.0163 -17.0088 -17.0088 -16.9758 -16.9758 -16.9291 -16.9291 -16.9268 -16.9268 -13.2538 -13.2538 -13.2101 -13.2101 -11.9676 -11.9676 -11.8834 -11.8834 -11.7591 -11.7591 -11.7579 -11.7579 -5.7732 -5.7732 -5.6848 -5.6848 -4.9983 -4.9983 -4.9028 -4.9028 -4.8134 -4.8134 -4.7080 -4.7080 -0.1814 -0.1814 -0.1480 -0.1480 0.7985 0.7985 0.8810 0.8810 1.0409 1.0409 1.0822 1.0822 1.2929 1.2929 1.5030 1.5030 3.1229 3.1229 3.2071 3.2071 3.2480 3.2480 3.2844 3.2844 3.7382 3.7382 3.8863 3.8863 3.9081 3.9081 3.9158 3.9158 4.8085 4.8085 4.9178 4.9178 9.9329 9.9329 10.1005 10.1005 11.0191 11.0191 11.1242 11.1242 11.3934 11.3934 11.6957 11.6957 12.0086 12.0086 12.3810 12.3810 12.6057 12.6057 12.9680 12.9680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2442 0.2262 ( 12088 PWs) bands (ev): -45.1145 -45.1145 -45.1116 -45.1116 -45.1035 -45.1035 -45.1007 -45.1007 -20.9479 -20.9479 -20.9340 -20.9340 -17.2161 -17.2161 -17.2136 -17.2136 -17.2029 -17.2029 -17.1860 -17.1860 -17.0620 -17.0620 -17.0514 -17.0514 -17.0364 -17.0364 -17.0203 -17.0203 -17.0079 -17.0079 -16.9794 -16.9794 -16.9469 -16.9469 -16.9431 -16.9431 -13.2514 -13.2514 -13.2208 -13.2208 -11.9531 -11.9531 -11.8918 -11.8918 -11.7636 -11.7636 -11.7612 -11.7612 -5.7415 -5.7415 -5.6806 -5.6806 -4.9567 -4.9567 -4.8895 -4.8895 -4.7991 -4.7991 -4.7197 -4.7197 -0.1687 -0.1687 -0.1445 -0.1445 0.7962 0.7962 0.8479 0.8479 1.0280 1.0280 1.0557 1.0557 1.2181 1.2181 1.3520 1.3520 3.1176 3.1176 3.1658 3.1658 3.2937 3.2937 3.4404 3.4404 3.7152 3.7152 3.8490 3.8490 3.8598 3.8598 3.8979 3.8979 4.8244 4.8244 4.9024 4.9024 10.3731 10.3731 10.4094 10.4094 11.0139 11.0139 11.1431 11.1431 11.3378 11.3378 12.0242 12.0242 12.1545 12.1545 12.2231 12.2231 12.2965 12.2965 12.5499 12.5499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2442-0.4524 ( 12084 PWs) bands (ev): -45.1122 -45.1122 -45.1122 -45.1122 -45.1029 -45.1029 -45.1029 -45.1029 -20.9405 -20.9405 -20.9405 -20.9405 -17.2109 -17.2109 -17.2023 -17.2023 -17.1968 -17.1968 -17.1884 -17.1884 -17.0532 -17.0532 -17.0425 -17.0425 -17.0270 -17.0270 -17.0252 -17.0252 -17.0033 -17.0033 -16.9875 -16.9875 -16.9693 -16.9693 -16.9623 -16.9623 -13.2405 -13.2405 -13.2402 -13.2402 -11.9197 -11.9197 -11.9194 -11.9194 -11.7662 -11.7662 -11.7660 -11.7660 -5.6986 -5.6986 -5.6907 -5.6907 -4.8960 -4.8960 -4.8958 -4.8958 -4.7599 -4.7599 -4.7499 -4.7499 -0.1481 -0.1481 -0.1447 -0.1447 0.7902 0.7902 0.7935 0.7935 1.0070 1.0070 1.0121 1.0121 1.1942 1.1942 1.1946 1.1946 3.1202 3.1202 3.1225 3.1225 3.5132 3.5132 3.5230 3.5230 3.6892 3.6892 3.6931 3.6931 3.8563 3.8563 3.8598 3.8598 4.8630 4.8630 4.8641 4.8641 10.8505 10.8505 10.8544 10.8544 11.2314 11.2314 11.2327 11.2327 11.5803 11.5803 11.5807 11.5807 12.0264 12.0264 12.0277 12.0277 12.1606 12.1606 12.1749 12.1749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4885 0.0000 ( 12064 PWs) bands (ev): -45.1139 -45.1139 -45.1139 -45.1139 -45.1013 -45.1013 -45.1013 -45.1013 -20.9405 -20.9405 -20.9405 -20.9405 -17.2194 -17.2194 -17.2194 -17.2194 -17.2001 -17.2001 -17.2001 -17.2001 -17.0577 -17.0577 -17.0577 -17.0577 -17.0359 -17.0359 -17.0359 -17.0359 -16.9907 -16.9907 -16.9907 -16.9907 -16.9282 -16.9282 -16.9282 -16.9282 -13.2237 -13.2237 -13.2237 -13.2237 -11.9400 -11.9400 -11.9400 -11.9400 -11.7753 -11.7753 -11.7753 -11.7753 -5.7095 -5.7095 -5.7095 -5.7095 -4.9406 -4.9406 -4.9406 -4.9406 -4.6995 -4.6995 -4.6995 -4.6995 -0.0350 -0.0350 -0.0350 -0.0350 0.7726 0.7726 0.7726 0.7726 0.9941 0.9941 0.9941 0.9941 1.4297 1.4297 1.4297 1.4297 3.1260 3.1260 3.1260 3.1260 3.2528 3.2528 3.2528 3.2528 3.6037 3.6037 3.6037 3.6037 3.9482 3.9482 3.9482 3.9482 4.7187 4.7187 4.7187 4.7187 10.1465 10.1465 10.1465 10.1465 11.1939 11.1939 11.1939 11.1939 11.5461 11.5461 11.5461 11.5461 12.2301 12.2301 12.2301 12.2301 12.4566 12.4566 12.4566 12.4566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4885 0.2262 ( 12088 PWs) bands (ev): -45.1130 -45.1130 -45.1130 -45.1130 -45.1022 -45.1022 -45.1022 -45.1022 -20.9400 -20.9400 -20.9400 -20.9400 -17.2130 -17.2130 -17.2127 -17.2127 -17.1973 -17.1973 -17.1971 -17.1971 -17.0544 -17.0544 -17.0530 -17.0530 -17.0305 -17.0305 -17.0298 -17.0298 -16.9955 -16.9955 -16.9932 -16.9932 -16.9460 -16.9460 -16.9446 -16.9446 -13.2285 -13.2285 -13.2285 -13.2285 -11.9304 -11.9304 -11.9303 -11.9303 -11.7853 -11.7853 -11.7852 -11.7852 -5.6915 -5.6915 -5.6906 -5.6906 -4.9151 -4.9151 -4.9131 -4.9131 -4.6985 -4.6985 -4.6959 -4.6959 -0.0279 -0.0279 -0.0266 -0.0266 0.7402 0.7402 0.7424 0.7424 0.9898 0.9898 0.9898 0.9898 1.3202 1.3202 1.3225 1.3225 3.1204 3.1204 3.1206 3.1206 3.3059 3.3059 3.3099 3.3099 3.6203 3.6203 3.6208 3.6208 3.8861 3.8861 3.8867 3.8867 4.7182 4.7182 4.7186 4.7186 10.5147 10.5147 10.5383 10.5383 11.1473 11.1473 11.1495 11.1495 11.5982 11.5982 11.6016 11.6016 12.2101 12.2101 12.2184 12.2184 12.5057 12.5057 12.5456 12.5456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4885-0.4524 ( 12168 PWs) bands (ev): -45.1119 -45.1119 -45.1119 -45.1119 -45.1033 -45.1033 -45.1033 -45.1033 -20.9396 -20.9396 -20.9396 -20.9396 -17.2080 -17.2080 -17.2080 -17.2080 -17.1926 -17.1926 -17.1926 -17.1926 -17.0467 -17.0467 -17.0467 -17.0467 -17.0212 -17.0212 -17.0212 -17.0212 -17.0002 -17.0002 -17.0002 -17.0002 -16.9669 -16.9669 -16.9669 -16.9669 -13.2334 -13.2334 -13.2334 -13.2334 -11.9191 -11.9191 -11.9191 -11.9191 -11.7967 -11.7967 -11.7967 -11.7967 -5.6740 -5.6740 -5.6740 -5.6740 -4.8872 -4.8872 -4.8872 -4.8872 -4.6922 -4.6922 -4.6922 -4.6922 -0.0169 -0.0169 -0.0169 -0.0169 0.6960 0.6960 0.6960 0.6960 0.9864 0.9864 0.9864 0.9864 1.2200 1.2200 1.2200 1.2200 3.1220 3.1220 3.1220 3.1220 3.3805 3.3805 3.3805 3.3805 3.6747 3.6747 3.6747 3.6747 3.7702 3.7702 3.7702 3.7702 4.7177 4.7177 4.7177 4.7177 10.9775 10.9775 10.9775 10.9775 11.2170 11.2170 11.2170 11.2170 11.6734 11.6734 11.6734 11.6734 12.0129 12.0129 12.0129 12.0129 12.4132 12.4132 12.4132 12.4132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.7279 ev ! total energy = -715.89069158 Ry Harris-Foulkes estimate = -715.89069158 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -393.43628827 Ry hartree contribution = 241.32502609 Ry xc contribution = -149.67725977 Ry ewald contribution = -414.10216963 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file RbNa2BO3.save init_run : 4.69s CPU 5.31s WALL ( 1 calls) electrons : 159.01s CPU 167.25s WALL ( 1 calls) Called by init_run: wfcinit : 4.20s CPU 4.51s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 141.40s CPU 148.44s WALL ( 10 calls) sum_band : 16.62s CPU 17.04s WALL ( 10 calls) v_of_rho : 0.08s CPU 0.06s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.06s CPU 0.06s WALL ( 11 calls) newd : 0.91s CPU 1.23s WALL ( 11 calls) mix_rho : 0.06s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.41s CPU 0.50s WALL ( 567 calls) cegterg : 137.20s CPU 142.18s WALL ( 270 calls) Called by sum_band: sum_band:bec : 1.06s CPU 1.06s WALL ( 270 calls) addusdens : 0.54s CPU 0.86s WALL ( 10 calls) Called by *egterg: h_psi : 80.26s CPU 81.05s WALL ( 1512 calls) s_psi : 5.61s CPU 5.62s WALL ( 1512 calls) g_psi : 0.25s CPU 0.24s WALL ( 1215 calls) cdiaghg : 33.76s CPU 34.22s WALL ( 1485 calls) cegterg:over : 7.66s CPU 7.65s WALL ( 1215 calls) cegterg:upda : 7.28s CPU 7.41s WALL ( 1215 calls) cegterg:last : 2.24s CPU 2.22s WALL ( 270 calls) cdiaghg:chol : 2.10s CPU 2.12s WALL ( 1485 calls) cdiaghg:inve : 1.32s CPU 1.56s WALL ( 1485 calls) cdiaghg:para : 2.93s CPU 2.85s WALL ( 2970 calls) Called by h_psi: h_psi:vloc : 67.04s CPU 67.79s WALL ( 1512 calls) h_psi:vnl : 12.74s CPU 12.78s WALL ( 1512 calls) add_vuspsi : 5.98s CPU 5.99s WALL ( 1512 calls) General routines calbec : 8.98s CPU 9.05s WALL ( 1782 calls) fft : 0.16s CPU 0.15s WALL ( 325 calls) ffts : 0.03s CPU 0.03s WALL ( 84 calls) fftw : 74.22s CPU 74.95s WALL ( 425852 calls) interpolate : 0.06s CPU 0.06s WALL ( 84 calls) Parallel routines fft_scatter : 25.57s CPU 25.84s WALL ( 426261 calls) PWSCF : 2m51.02s CPU 3m 4.61s WALL This run was terminated on: 15:46: 0 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=