Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:18:15 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 56 38 10 2383 1323 194 Max 57 39 11 2390 1341 200 Sum 4081 2749 769 171711 95801 14163 bravais-lattice index = 14 lattice parameter (alat) = 13.5084 a.u. unit-cell volume = 1743.0147 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 154.00 number of Kohn-Sham states= 184 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.508445 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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 Os read from file: /users/gautes/Pseudo/Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 1bcb72221b6b17e70f20dab4cda9aff7 Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Os 16.00 190.23000 Os( 1.00) Rb 9.00 85.46780 Rb( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( -0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 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 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 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 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 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 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 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 = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 171711 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 95801 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.94 Mb ( 336, 184) NL pseudopotentials 0.95 Mb ( 168, 372) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2384) G-vector shells 0.01 Mb ( 765) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.77 Mb ( 336, 736) Each subspace H/S matrix 0.23 Mb ( 122, 122) Each matrix 2.09 Mb ( 372, 2, 184) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 153.95328, renormalised to 154.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 71.0 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 21.7 secs total energy = -1301.87233055 Ry Harris-Foulkes estimate = -1307.70191395 Ry estimated scf accuracy < 7.27667070 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-03, avg # of iterations = 4.4 total cpu time spent up to now is 43.7 secs total energy = -1300.30778089 Ry Harris-Foulkes estimate = -1313.43559231 Ry estimated scf accuracy < 37.73408791 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-03, avg # of iterations = 4.2 total cpu time spent up to now is 59.9 secs total energy = -1306.43474763 Ry Harris-Foulkes estimate = -1306.53999887 Ry estimated scf accuracy < 0.30253829 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-04, avg # of iterations = 8.3 total cpu time spent up to now is 80.4 secs total energy = -1306.48229332 Ry Harris-Foulkes estimate = -1306.50711627 Ry estimated scf accuracy < 0.05630068 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-05, avg # of iterations = 5.5 total cpu time spent up to now is 99.1 secs total energy = -1306.49790629 Ry Harris-Foulkes estimate = -1306.50193375 Ry estimated scf accuracy < 0.01099709 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-06, avg # of iterations = 6.2 total cpu time spent up to now is 114.9 secs total energy = -1306.49514414 Ry Harris-Foulkes estimate = -1306.50592213 Ry estimated scf accuracy < 0.08394672 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-06, avg # of iterations = 3.4 total cpu time spent up to now is 127.6 secs total energy = -1306.49985600 Ry Harris-Foulkes estimate = -1306.50017265 Ry estimated scf accuracy < 0.00073841 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-07, avg # of iterations = 5.4 total cpu time spent up to now is 147.1 secs total energy = -1306.50003802 Ry Harris-Foulkes estimate = -1306.50006225 Ry estimated scf accuracy < 0.00007940 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-08, avg # of iterations = 2.1 total cpu time spent up to now is 158.5 secs total energy = -1306.50004454 Ry Harris-Foulkes estimate = -1306.50005167 Ry estimated scf accuracy < 0.00002096 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-08, avg # of iterations = 3.5 total cpu time spent up to now is 174.4 secs total energy = -1306.50004973 Ry Harris-Foulkes estimate = -1306.50005005 Ry estimated scf accuracy < 0.00000117 Ry iteration # 11 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-10, avg # of iterations = 3.0 total cpu time spent up to now is 187.2 secs total energy = -1306.50004988 Ry Harris-Foulkes estimate = -1306.50004990 Ry estimated scf accuracy < 0.00000010 Ry iteration # 12 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-11, avg # of iterations = 3.8 total cpu time spent up to now is 206.4 secs total energy = -1306.50004994 Ry Harris-Foulkes estimate = -1306.50004995 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-11, avg # of iterations = 1.0 total cpu time spent up to now is 217.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12039 PWs) bands (ev): -78.9858 -78.9858 -78.9846 -78.9846 -78.9846 -78.9846 -78.9846 -78.9846 -47.3587 -47.3587 -47.3587 -47.3587 -47.3563 -47.3563 -47.3471 -47.3471 -35.2691 -35.2691 -35.2691 -35.2691 -35.2320 -35.2320 -35.2320 -35.2320 -35.1655 -35.1655 -35.1557 -35.1557 -35.0998 -35.0998 -35.0998 -35.0998 -17.3048 -17.3048 -17.2847 -17.2847 -11.2690 -11.2690 -10.5763 -10.5763 -10.5754 -10.5754 -10.5754 -10.5754 -10.2335 -10.2335 -10.2335 -10.2335 -9.5233 -9.5233 -9.5232 -9.5232 -9.3154 -9.3154 -9.2465 -9.2465 -9.1919 -9.1919 -9.1918 -9.1918 -2.0760 -2.0760 -1.9486 -1.9486 -1.2415 -1.2415 -1.2415 -1.2415 -1.0736 -1.0736 -1.0736 -1.0736 0.2183 0.2183 0.2183 0.2183 0.2329 0.2329 0.2329 0.2329 0.2841 0.2841 0.3304 0.3304 1.3936 1.3936 1.7129 1.7129 1.7129 1.7129 1.7902 1.7902 3.6862 3.6862 3.9790 3.9790 4.0655 4.0655 4.0655 4.0655 4.2207 4.2207 4.2207 4.2207 4.4359 4.4359 4.4972 4.4972 4.4972 4.4972 4.5703 4.5703 4.5703 4.5703 4.5946 4.5946 4.8293 4.8293 4.9335 4.9335 4.9335 4.9335 5.5432 5.5432 5.5432 5.5432 5.6377 5.6377 5.8781 5.8781 5.8781 5.8781 6.0389 6.0389 6.0757 6.0757 6.0757 6.0757 6.1685 6.1685 6.3460 6.3460 6.3460 6.3460 7.6640 7.6640 7.6640 7.6640 7.7795 7.7795 8.3182 8.3182 8.3182 8.3182 9.0943 9.0943 9.1259 9.1259 9.1259 9.1259 9.7707 9.7707 10.3708 10.3708 10.3708 10.3708 10.8303 10.8303 12.4709 12.4709 12.4709 12.4709 13.2406 13.2406 13.3734 13.3734 13.3734 13.3734 13.6541 13.6541 15.5550 15.5550 15.5550 15.5550 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3062 ( 11966 PWs) bands (ev): -78.9857 -78.9857 -78.9847 -78.9847 -78.9845 -78.9845 -78.9845 -78.9845 -47.3587 -47.3587 -47.3578 -47.3578 -47.3560 -47.3560 -47.3482 -47.3482 -35.2682 -35.2682 -35.2632 -35.2632 -35.2369 -35.2369 -35.2320 -35.2320 -35.1623 -35.1623 -35.1505 -35.1505 -35.1091 -35.1091 -35.1007 -35.1007 -17.3025 -17.3025 -17.2867 -17.2867 -11.1677 -11.1677 -10.5273 -10.5273 -10.5227 -10.5227 -10.5127 -10.5127 -10.1723 -10.1723 -10.1585 -10.1585 -9.6593 -9.6593 -9.5742 -9.5742 -9.5000 -9.5000 -9.3267 -9.3267 -9.2975 -9.2975 -9.2059 -9.2059 -2.0533 -2.0533 -1.9640 -1.9640 -1.2200 -1.2200 -1.1996 -1.1996 -1.0974 -1.0974 -1.0801 -1.0801 0.2245 0.2245 0.2340 0.2340 0.2867 0.2867 0.6927 0.6927 0.6932 0.6932 0.8417 0.8417 1.5528 1.5528 1.7518 1.7518 1.8817 1.8817 1.9577 1.9577 3.0021 3.0021 3.2711 3.2711 3.6197 3.6197 3.6497 3.6497 3.6782 3.6782 3.8165 3.8165 4.1497 4.1497 4.2868 4.2868 4.2903 4.2903 4.3750 4.3750 4.4459 4.4459 4.5943 4.5943 4.7998 4.7998 4.9593 4.9593 5.1589 5.1589 5.6431 5.6431 5.7462 5.7462 5.7823 5.7823 5.8757 5.8757 5.9838 5.9838 6.0115 6.0115 6.0959 6.0959 6.1875 6.1875 6.3426 6.3426 6.3756 6.3756 6.4062 6.4062 7.8747 7.8747 8.1710 8.1710 8.3087 8.3087 8.5688 8.5688 8.6739 8.6739 8.9327 8.9327 9.1331 9.1331 9.1882 9.1882 9.7849 9.7849 10.1591 10.1591 10.2720 10.2720 10.7143 10.7143 12.5716 12.5716 12.6785 12.6785 13.3538 13.3538 13.5225 13.5225 13.6790 13.6790 13.8225 13.8225 15.4236 15.4236 15.5755 15.5755 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 0.5694 0.5694 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6124 ( 11966 PWs) bands (ev): -78.9855 -78.9855 -78.9849 -78.9849 -78.9845 -78.9845 -78.9845 -78.9845 -47.3587 -47.3587 -47.3571 -47.3571 -47.3552 -47.3552 -47.3497 -47.3497 -35.2674 -35.2674 -35.2508 -35.2508 -35.2484 -35.2484 -35.2320 -35.2320 -35.1610 -35.1610 -35.1326 -35.1326 -35.1294 -35.1294 -35.1017 -35.1017 -17.2993 -17.2993 -17.2896 -17.2896 -11.0602 -11.0602 -10.4803 -10.4803 -10.4629 -10.4629 -10.3947 -10.3947 -10.0320 -10.0320 -9.8850 -9.8850 -9.8556 -9.8556 -9.8455 -9.8455 -9.8356 -9.8356 -9.4154 -9.4154 -9.3133 -9.3133 -9.2085 -9.2085 -2.0249 -2.0249 -1.9849 -1.9849 -1.1983 -1.1983 -1.1484 -1.1484 -1.1273 -1.1273 -1.0864 -1.0864 0.2236 0.2236 0.2334 0.2334 0.2862 0.2862 1.5431 1.5431 1.5699 1.5699 1.8060 1.8060 1.8271 1.8271 1.8551 1.8551 1.9602 1.9602 2.2234 2.2234 2.3966 2.3966 2.4469 2.4469 2.6848 2.6848 2.8753 2.8753 2.9151 2.9151 3.0369 3.0369 4.1404 4.1404 4.1875 4.1875 4.2128 4.2128 4.2498 4.2498 4.3298 4.3298 4.6793 4.6793 4.6899 4.6899 4.7280 4.7280 5.0646 5.0646 5.4698 5.4698 5.6979 5.6979 5.7434 5.7434 6.0790 6.0790 6.1174 6.1174 6.1670 6.1670 6.3948 6.3948 6.5143 6.5143 6.5821 6.5821 6.5893 6.5893 6.7575 6.7575 8.0418 8.0418 8.4878 8.4878 8.5011 8.5011 8.6077 8.6077 8.8117 8.8117 9.0797 9.0797 9.0886 9.0886 9.4855 9.4855 9.6423 9.6423 9.8806 9.8806 10.0518 10.0518 10.6005 10.6005 12.7029 12.7029 12.9767 12.9767 13.3823 13.3823 14.1724 14.1724 14.2116 14.2116 14.4677 14.4677 14.7391 14.7391 14.7497 14.7497 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.1021 ( 11966 PWs) bands (ev): -78.9857 -78.9857 -78.9847 -78.9847 -78.9846 -78.9846 -78.9845 -78.9845 -47.3587 -47.3587 -47.3578 -47.3578 -47.3560 -47.3560 -47.3482 -47.3482 -35.2682 -35.2682 -35.2632 -35.2632 -35.2369 -35.2369 -35.2320 -35.2320 -35.1623 -35.1623 -35.1505 -35.1505 -35.1091 -35.1091 -35.1007 -35.1007 -17.3025 -17.3025 -17.2867 -17.2867 -11.1677 -11.1677 -10.5273 -10.5273 -10.5227 -10.5227 -10.5127 -10.5127 -10.1723 -10.1723 -10.1585 -10.1585 -9.6593 -9.6593 -9.5742 -9.5742 -9.5000 -9.5000 -9.3267 -9.3267 -9.2975 -9.2975 -9.2059 -9.2059 -2.0533 -2.0533 -1.9640 -1.9640 -1.2200 -1.2200 -1.1996 -1.1996 -1.0974 -1.0974 -1.0801 -1.0801 0.2245 0.2245 0.2340 0.2340 0.2867 0.2867 0.6927 0.6927 0.6932 0.6932 0.8417 0.8417 1.5528 1.5528 1.7518 1.7518 1.8817 1.8817 1.9577 1.9577 3.0021 3.0021 3.2711 3.2711 3.6197 3.6197 3.6497 3.6497 3.6782 3.6782 3.8165 3.8165 4.1497 4.1497 4.2868 4.2868 4.2903 4.2903 4.3750 4.3750 4.4459 4.4459 4.5943 4.5943 4.7998 4.7998 4.9593 4.9593 5.1589 5.1589 5.6431 5.6431 5.7462 5.7462 5.7823 5.7823 5.8757 5.8757 5.9838 5.9838 6.0115 6.0115 6.0959 6.0959 6.1875 6.1875 6.3426 6.3426 6.3756 6.3756 6.4062 6.4062 7.8747 7.8747 8.1710 8.1710 8.3087 8.3087 8.5688 8.5688 8.6739 8.6739 8.9327 8.9327 9.1331 9.1331 9.1882 9.1882 9.7849 9.7849 10.1591 10.1591 10.2720 10.2720 10.7143 10.7143 12.5716 12.5716 12.6785 12.6785 13.3538 13.3538 13.5225 13.5225 13.6790 13.6790 13.8225 13.8225 15.4236 15.4236 15.5755 15.5756 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 0.5693 0.5693 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2041 ( 12023 PWs) bands (ev): -78.9857 -78.9857 -78.9848 -78.9848 -78.9846 -78.9846 -78.9846 -78.9846 -47.3585 -47.3585 -47.3579 -47.3579 -47.3557 -47.3557 -47.3487 -47.3487 -35.2648 -35.2648 -35.2647 -35.2647 -35.2353 -35.2353 -35.2352 -35.2352 -35.1591 -35.1591 -35.1514 -35.1514 -35.1068 -35.1068 -35.1060 -35.1060 -17.3016 -17.3016 -17.2875 -17.2875 -11.1196 -11.1196 -10.6169 -10.6169 -10.4442 -10.4442 -10.4352 -10.4352 -10.1906 -10.1906 -10.1217 -10.1217 -9.6591 -9.6591 -9.6256 -9.6256 -9.5163 -9.5163 -9.4148 -9.4148 -9.2765 -9.2765 -9.2610 -9.2610 -2.0468 -2.0468 -1.9681 -1.9681 -1.2097 -1.2097 -1.1946 -1.1946 -1.0947 -1.0947 -1.0869 -1.0869 0.2448 0.2448 0.2484 0.2484 0.6494 0.6494 0.7232 0.7232 0.7451 0.7451 0.8445 0.8445 1.6502 1.6502 1.8389 1.8389 1.8804 1.8804 1.9643 1.9643 2.9425 2.9425 3.2033 3.2033 3.3790 3.3790 3.5169 3.5169 3.5800 3.5800 3.7603 3.7603 3.8056 3.8056 4.0846 4.0846 4.2605 4.2605 4.3168 4.3168 4.4574 4.4574 4.4580 4.4580 4.8704 4.8704 4.9135 4.9135 5.2745 5.2745 5.5833 5.5833 5.7665 5.7665 5.7761 5.7761 5.8950 5.8950 6.0061 6.0061 6.1349 6.1349 6.1450 6.1450 6.1951 6.1951 6.3480 6.3480 6.4460 6.4460 6.4614 6.4614 8.1752 8.1752 8.2764 8.2764 8.3441 8.3441 8.6487 8.6487 8.6983 8.6983 8.9218 8.9218 9.1252 9.1252 9.1882 9.1882 9.7586 9.7586 10.0576 10.0576 10.2907 10.2907 10.6719 10.6719 12.6303 12.6303 12.7416 12.7416 13.2407 13.2407 13.6861 13.6861 13.8551 13.8551 13.8704 13.8704 15.3828 15.3828 15.5703 15.5704 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 0.7467 0.7467 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.7144 ( 12012 PWs) bands (ev): -78.9855 -78.9855 -78.9850 -78.9850 -78.9846 -78.9846 -78.9846 -78.9846 -47.3585 -47.3585 -47.3575 -47.3575 -47.3544 -47.3544 -47.3505 -47.3505 -35.2643 -35.2643 -35.2546 -35.2546 -35.2450 -35.2450 -35.2344 -35.2344 -35.1570 -35.1570 -35.1390 -35.1390 -35.1230 -35.1230 -35.1063 -35.1063 -17.2979 -17.2979 -17.2910 -17.2910 -10.9644 -10.9644 -10.6280 -10.6280 -10.3637 -10.3637 -10.3336 -10.3336 -10.0443 -10.0443 -9.9689 -9.9689 -9.8731 -9.8731 -9.8389 -9.8389 -9.6470 -9.6470 -9.4795 -9.4795 -9.4247 -9.4247 -9.2807 -9.2807 -2.0194 -2.0194 -1.9879 -1.9879 -1.1924 -1.1924 -1.1520 -1.1520 -1.1205 -1.1205 -1.0841 -1.0841 0.2456 0.2456 0.6333 0.6333 0.7058 0.7058 0.8208 0.8208 1.6813 1.6813 1.7627 1.7627 1.7918 1.7918 1.9617 1.9617 2.0064 2.0064 2.2526 2.2526 2.3767 2.3767 2.5335 2.5335 2.8648 2.8648 2.9821 2.9821 3.0550 3.0550 3.2460 3.2460 3.5341 3.5341 3.6951 3.6951 3.9527 3.9527 4.1000 4.1000 4.2063 4.2063 4.2536 4.2536 4.4935 4.4935 4.7650 4.7650 5.4514 5.4514 5.6899 5.6899 5.7870 5.7870 6.0672 6.0672 6.0783 6.0783 6.1501 6.1501 6.1804 6.1804 6.2559 6.2559 6.4601 6.4601 6.6004 6.6004 6.6274 6.6274 6.7730 6.7730 8.2929 8.2929 8.4097 8.4097 8.5500 8.5500 8.6385 8.6385 8.8514 8.8514 9.1052 9.1052 9.2724 9.2724 9.4378 9.4378 9.6315 9.6315 9.8350 9.8350 10.1297 10.1297 10.4941 10.4941 12.8281 12.8281 13.1042 13.1042 13.2758 13.2758 13.9608 13.9608 14.1945 14.1945 14.6667 14.6667 14.7259 14.7259 15.1317 15.1317 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 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.4082 ( 11980 PWs) bands (ev): -78.9855 -78.9855 -78.9849 -78.9849 -78.9846 -78.9846 -78.9846 -78.9846 -47.3586 -47.3586 -47.3574 -47.3574 -47.3551 -47.3551 -47.3497 -47.3497 -35.2657 -35.2657 -35.2567 -35.2567 -35.2431 -35.2431 -35.2332 -35.2332 -35.1592 -35.1592 -35.1415 -35.1415 -35.1199 -35.1199 -35.1040 -35.1040 -17.2994 -17.2994 -17.2895 -17.2895 -11.0307 -11.0307 -10.5623 -10.5623 -10.4360 -10.4360 -10.3979 -10.3979 -10.1239 -10.1239 -9.9697 -9.9697 -9.8971 -9.8971 -9.6475 -9.6475 -9.6002 -9.6002 -9.4489 -9.4489 -9.4073 -9.4073 -9.2707 -9.2707 -2.0290 -2.0290 -1.9809 -1.9809 -1.2006 -1.2006 -1.1582 -1.1582 -1.1205 -1.1205 -1.0817 -1.0817 0.2442 0.2442 0.6247 0.6247 0.6991 0.6991 0.7466 0.7466 0.8321 0.8321 1.7579 1.7579 1.7843 1.7843 1.8113 1.8113 1.9640 1.9640 2.2973 2.2973 2.3747 2.3747 2.9454 2.9454 3.0134 3.0134 3.1621 3.1621 3.3801 3.3801 3.5496 3.5496 3.6148 3.6148 3.7254 3.7254 4.0023 4.0023 4.1147 4.1147 4.2425 4.2425 4.2642 4.2642 4.6789 4.6789 4.7561 4.7561 5.5234 5.5234 5.7505 5.7505 5.8889 5.8889 5.9278 5.9278 5.9657 5.9657 6.0868 6.0868 6.1293 6.1293 6.2021 6.2021 6.2186 6.2186 6.5257 6.5257 6.6316 6.6316 6.6901 6.6901 8.2266 8.2266 8.3422 8.3422 8.5117 8.5117 8.6317 8.6317 8.7597 8.7597 9.0313 9.0313 9.2182 9.2182 9.4475 9.4475 9.7941 9.7941 9.8864 9.8864 10.1272 10.1272 10.5525 10.5525 12.7703 12.7703 12.9266 12.9266 13.4583 13.4583 13.6187 13.6187 13.9871 13.9871 14.5094 14.5094 14.7307 14.7307 15.3953 15.3953 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2041 ( 11966 PWs) bands (ev): -78.9855 -78.9855 -78.9849 -78.9849 -78.9846 -78.9846 -78.9845 -78.9845 -47.3587 -47.3587 -47.3571 -47.3571 -47.3552 -47.3552 -47.3497 -47.3497 -35.2674 -35.2674 -35.2508 -35.2508 -35.2484 -35.2484 -35.2320 -35.2320 -35.1610 -35.1610 -35.1325 -35.1325 -35.1294 -35.1294 -35.1017 -35.1017 -17.2993 -17.2993 -17.2896 -17.2896 -11.0602 -11.0602 -10.4803 -10.4803 -10.4629 -10.4629 -10.3947 -10.3947 -10.0320 -10.0320 -9.8850 -9.8850 -9.8556 -9.8556 -9.8455 -9.8455 -9.8356 -9.8356 -9.4155 -9.4155 -9.3134 -9.3134 -9.2085 -9.2085 -2.0249 -2.0249 -1.9849 -1.9849 -1.1983 -1.1983 -1.1484 -1.1484 -1.1273 -1.1273 -1.0864 -1.0864 0.2236 0.2236 0.2334 0.2334 0.2862 0.2862 1.5431 1.5431 1.5699 1.5699 1.8061 1.8061 1.8271 1.8271 1.8551 1.8551 1.9602 1.9602 2.2234 2.2234 2.3966 2.3966 2.4469 2.4469 2.6848 2.6848 2.8753 2.8753 2.9151 2.9151 3.0370 3.0370 4.1404 4.1404 4.1875 4.1875 4.2128 4.2128 4.2498 4.2498 4.3298 4.3298 4.6793 4.6793 4.6899 4.6899 4.7280 4.7280 5.0646 5.0646 5.4698 5.4698 5.6979 5.6979 5.7434 5.7434 6.0789 6.0789 6.1174 6.1174 6.1669 6.1669 6.3948 6.3948 6.5143 6.5143 6.5821 6.5821 6.5893 6.5893 6.7575 6.7575 8.0418 8.0418 8.4878 8.4878 8.5011 8.5011 8.6077 8.6077 8.8118 8.8118 9.0797 9.0797 9.0886 9.0886 9.4855 9.4855 9.6424 9.6424 9.8806 9.8806 10.0518 10.0518 10.6005 10.6005 12.7029 12.7029 12.9767 12.9767 13.3823 13.3823 14.1724 14.1724 14.2116 14.2116 14.4677 14.4677 14.7391 14.7391 14.7497 14.7497 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.5103 ( 12012 PWs) bands (ev): -78.9855 -78.9855 -78.9850 -78.9850 -78.9846 -78.9846 -78.9846 -78.9846 -47.3585 -47.3585 -47.3575 -47.3575 -47.3543 -47.3543 -47.3505 -47.3505 -35.2643 -35.2643 -35.2545 -35.2545 -35.2450 -35.2450 -35.2344 -35.2344 -35.1570 -35.1570 -35.1390 -35.1390 -35.1230 -35.1230 -35.1063 -35.1063 -17.2979 -17.2979 -17.2910 -17.2910 -10.9644 -10.9644 -10.6280 -10.6280 -10.3637 -10.3637 -10.3336 -10.3336 -10.0442 -10.0442 -9.9689 -9.9689 -9.8731 -9.8731 -9.8389 -9.8389 -9.6470 -9.6470 -9.4796 -9.4796 -9.4247 -9.4247 -9.2807 -9.2807 -2.0194 -2.0194 -1.9879 -1.9879 -1.1924 -1.1924 -1.1520 -1.1520 -1.1205 -1.1205 -1.0841 -1.0841 0.2456 0.2456 0.6333 0.6333 0.7058 0.7058 0.8208 0.8208 1.6813 1.6813 1.7627 1.7627 1.7918 1.7918 1.9617 1.9617 2.0065 2.0065 2.2526 2.2526 2.3767 2.3767 2.5335 2.5335 2.8648 2.8648 2.9821 2.9821 3.0550 3.0550 3.2460 3.2460 3.5341 3.5341 3.6951 3.6951 3.9527 3.9527 4.1000 4.1000 4.2063 4.2063 4.2536 4.2536 4.4935 4.4935 4.7650 4.7650 5.4514 5.4514 5.6899 5.6899 5.7870 5.7870 6.0671 6.0671 6.0783 6.0783 6.1501 6.1501 6.1804 6.1804 6.2559 6.2559 6.4601 6.4601 6.6004 6.6004 6.6274 6.6274 6.7730 6.7730 8.2929 8.2929 8.4097 8.4097 8.5500 8.5500 8.6385 8.6385 8.8514 8.8514 9.1052 9.1052 9.2724 9.2724 9.4378 9.4378 9.6315 9.6315 9.8350 9.8350 10.1297 10.1297 10.4941 10.4941 12.8281 12.8281 13.1042 13.1042 13.2758 13.2758 13.9608 13.9608 14.1946 14.1946 14.6667 14.6667 14.7259 14.7259 15.1317 15.1317 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 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.4082 ( 11966 PWs) bands (ev): -78.9852 -78.9852 -78.9852 -78.9852 -78.9845 -78.9845 -78.9845 -78.9845 -47.3579 -47.3579 -47.3579 -47.3579 -47.3524 -47.3524 -47.3524 -47.3524 -35.2589 -35.2589 -35.2589 -35.2589 -35.2399 -35.2399 -35.2399 -35.2399 -35.1478 -35.1478 -35.1478 -35.1478 -35.1151 -35.1151 -35.1151 -35.1151 -17.2944 -17.2944 -17.2944 -17.2944 -10.8047 -10.8047 -10.8047 -10.8047 -10.2101 -10.2101 -10.2101 -10.2101 -9.9802 -9.9802 -9.9802 -9.9802 -9.8986 -9.8986 -9.8986 -9.8986 -9.7552 -9.7552 -9.7552 -9.7552 -9.3010 -9.3010 -9.3010 -9.3010 -2.0023 -2.0023 -2.0023 -2.0023 -1.1702 -1.1702 -1.1702 -1.1702 -1.0986 -1.0986 -1.0986 -1.0986 0.2469 0.2469 0.2470 0.2470 1.6058 1.6058 1.6058 1.6058 1.7941 1.7941 1.7942 1.7942 1.9246 1.9246 1.9246 1.9246 2.0596 2.0596 2.0596 2.0596 2.4124 2.4124 2.4124 2.4124 2.6897 2.6897 2.6897 2.6897 2.7217 2.7217 2.7217 2.7217 3.1255 3.1255 3.1255 3.1255 4.1146 4.1146 4.1146 4.1146 4.5239 4.5239 4.5239 4.5239 4.5757 4.5757 4.5757 4.5757 5.4288 5.4288 5.4288 5.4288 5.6803 5.6803 5.6804 5.6804 6.2649 6.2649 6.2649 6.2649 6.4076 6.4076 6.4076 6.4076 6.5797 6.5797 6.5797 6.5797 6.8547 6.8547 6.8547 6.8547 8.4570 8.4570 8.4570 8.4570 8.6372 8.6372 8.6372 8.6372 9.2170 9.2170 9.2170 9.2170 9.2354 9.2354 9.2355 9.2355 9.4117 9.4117 9.4117 9.4117 10.3688 10.3688 10.3688 10.3688 12.9270 12.9270 12.9271 12.9271 13.9849 13.9849 13.9849 13.9849 14.4262 14.4262 14.4262 14.4262 15.0743 15.0743 15.0743 15.0744 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.1021 ( 12012 PWs) bands (ev): -78.9855 -78.9855 -78.9850 -78.9850 -78.9846 -78.9846 -78.9846 -78.9846 -47.3585 -47.3585 -47.3575 -47.3575 -47.3543 -47.3543 -47.3505 -47.3505 -35.2643 -35.2643 -35.2545 -35.2545 -35.2450 -35.2450 -35.2344 -35.2344 -35.1570 -35.1570 -35.1390 -35.1390 -35.1230 -35.1230 -35.1063 -35.1063 -17.2979 -17.2979 -17.2910 -17.2910 -10.9644 -10.9644 -10.6280 -10.6280 -10.3637 -10.3637 -10.3336 -10.3336 -10.0442 -10.0442 -9.9689 -9.9689 -9.8731 -9.8731 -9.8389 -9.8389 -9.6470 -9.6470 -9.4795 -9.4795 -9.4247 -9.4247 -9.2807 -9.2807 -2.0194 -2.0194 -1.9879 -1.9879 -1.1924 -1.1924 -1.1520 -1.1520 -1.1205 -1.1205 -1.0841 -1.0841 0.2456 0.2456 0.6333 0.6333 0.7058 0.7058 0.8208 0.8208 1.6813 1.6813 1.7627 1.7627 1.7918 1.7918 1.9617 1.9617 2.0065 2.0065 2.2526 2.2526 2.3767 2.3767 2.5335 2.5335 2.8648 2.8648 2.9821 2.9821 3.0550 3.0550 3.2460 3.2460 3.5341 3.5341 3.6952 3.6952 3.9527 3.9527 4.1000 4.1000 4.2063 4.2063 4.2536 4.2536 4.4935 4.4935 4.7650 4.7650 5.4514 5.4514 5.6898 5.6898 5.7870 5.7870 6.0672 6.0672 6.0783 6.0783 6.1501 6.1501 6.1804 6.1804 6.2560 6.2560 6.4602 6.4602 6.6004 6.6004 6.6274 6.6274 6.7730 6.7730 8.2929 8.2929 8.4097 8.4097 8.5500 8.5500 8.6385 8.6385 8.8514 8.8514 9.1052 9.1052 9.2724 9.2724 9.4378 9.4378 9.6315 9.6315 9.8350 9.8350 10.1297 10.1297 10.4941 10.4941 12.8281 12.8281 13.1042 13.1042 13.2758 13.2758 13.9608 13.9608 14.1945 14.1945 14.6667 14.6667 14.7259 14.7259 15.1317 15.1317 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 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.4082 ( 11980 PWs) bands (ev): -78.9855 -78.9855 -78.9849 -78.9849 -78.9846 -78.9846 -78.9845 -78.9845 -47.3586 -47.3586 -47.3574 -47.3574 -47.3550 -47.3550 -47.3497 -47.3497 -35.2658 -35.2658 -35.2567 -35.2567 -35.2431 -35.2431 -35.2332 -35.2332 -35.1592 -35.1592 -35.1415 -35.1415 -35.1198 -35.1198 -35.1040 -35.1040 -17.2994 -17.2994 -17.2895 -17.2895 -11.0307 -11.0307 -10.5623 -10.5623 -10.4360 -10.4360 -10.3979 -10.3979 -10.1239 -10.1239 -9.9697 -9.9697 -9.8970 -9.8970 -9.6475 -9.6475 -9.6002 -9.6002 -9.4489 -9.4489 -9.4073 -9.4073 -9.2708 -9.2708 -2.0290 -2.0290 -1.9809 -1.9809 -1.2006 -1.2006 -1.1582 -1.1582 -1.1205 -1.1205 -1.0817 -1.0817 0.2442 0.2442 0.6247 0.6247 0.6991 0.6991 0.7466 0.7466 0.8321 0.8321 1.7579 1.7579 1.7843 1.7843 1.8113 1.8113 1.9640 1.9640 2.2973 2.2973 2.3747 2.3747 2.9454 2.9454 3.0134 3.0134 3.1621 3.1621 3.3801 3.3801 3.5496 3.5496 3.6148 3.6148 3.7254 3.7254 4.0022 4.0022 4.1147 4.1147 4.2425 4.2425 4.2642 4.2642 4.6789 4.6789 4.7561 4.7561 5.5234 5.5234 5.7505 5.7505 5.8889 5.8889 5.9278 5.9278 5.9657 5.9657 6.0868 6.0868 6.1293 6.1293 6.2021 6.2021 6.2186 6.2186 6.5258 6.5258 6.6317 6.6317 6.6901 6.6901 8.2266 8.2266 8.3422 8.3422 8.5117 8.5117 8.6317 8.6317 8.7597 8.7597 9.0313 9.0313 9.2182 9.2182 9.4475 9.4475 9.7941 9.7941 9.8864 9.8864 10.1272 10.1272 10.5525 10.5525 12.7703 12.7703 12.9266 12.9266 13.4583 13.4583 13.6187 13.6187 13.9871 13.9871 14.5094 14.5094 14.7307 14.7307 15.3953 15.3953 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217-0.2041 ( 12036 PWs) bands (ev): -78.9852 -78.9852 -78.9852 -78.9852 -78.9846 -78.9846 -78.9846 -78.9846 -47.3584 -47.3584 -47.3575 -47.3575 -47.3529 -47.3529 -47.3520 -47.3520 -35.2624 -35.2624 -35.2500 -35.2500 -35.2499 -35.2499 -35.2355 -35.2355 -35.1550 -35.1550 -35.1335 -35.1335 -35.1286 -35.1286 -35.1090 -35.1090 -17.2944 -17.2944 -17.2944 -17.2944 -10.8062 -10.8062 -10.7596 -10.7596 -10.3096 -10.3096 -10.2945 -10.2945 -9.9952 -9.9952 -9.9452 -9.9452 -9.9311 -9.9311 -9.8690 -9.8690 -9.6482 -9.6482 -9.4849 -9.4849 -9.4732 -9.4732 -9.3864 -9.3864 -2.0032 -2.0032 -2.0016 -2.0016 -1.1883 -1.1883 -1.1345 -1.1345 -1.1331 -1.1331 -1.0807 -1.0807 0.6047 0.6047 0.6657 0.6657 0.7761 0.7761 0.7940 0.7940 1.8203 1.8203 1.8206 1.8206 1.8863 1.8863 1.8934 1.8934 2.2339 2.2339 2.2359 2.2359 2.2622 2.2622 2.4562 2.4562 2.8836 2.8836 2.9683 2.9683 3.0628 3.0628 3.0905 3.0905 3.3494 3.3494 3.6440 3.6440 3.8410 3.8410 3.8568 3.8568 4.0864 4.0864 4.0917 4.0917 4.2340 4.2340 4.2952 4.2952 5.8040 5.8040 5.8682 5.8682 6.0381 6.0381 6.0433 6.0433 6.1081 6.1081 6.1354 6.1354 6.3178 6.3178 6.3429 6.3429 6.4559 6.4559 6.4643 6.4643 6.7474 6.7474 6.7708 6.7708 8.3274 8.3274 8.3768 8.3768 8.4949 8.4949 8.6207 8.6207 9.1928 9.1928 9.2030 9.2030 9.2530 9.2530 9.4569 9.4569 9.6029 9.6029 9.7777 9.7777 10.2385 10.2385 10.2832 10.2832 13.0441 13.0441 13.1737 13.1737 13.4224 13.4224 13.5045 13.5045 14.6763 14.6763 14.7100 14.7100 15.1146 15.1146 15.1669 15.1669 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.9365 ev ! total energy = -1306.50004994 Ry Harris-Foulkes estimate = -1306.50004994 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -759.48058587 Ry hartree contribution = 444.61286274 Ry xc contribution = -280.35471099 Ry ewald contribution = -711.27732534 Ry smearing contrib. (-TS) = -0.00029049 Ry convergence has been achieved in 13 iterations Writing output data file RbxOsO3x2.save init_run : 4.90s CPU 5.01s WALL ( 1 calls) electrons : 207.66s CPU 209.28s WALL ( 1 calls) Called by init_run: wfcinit : 4.47s CPU 4.52s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 182.48s CPU 183.81s WALL ( 13 calls) sum_band : 23.29s CPU 23.53s WALL ( 13 calls) v_of_rho : 0.17s CPU 0.19s WALL ( 14 calls) v_h : 0.01s CPU 0.02s WALL ( 14 calls) v_xc : 0.16s CPU 0.17s WALL ( 14 calls) newd : 1.54s CPU 1.57s WALL ( 14 calls) mix_rho : 0.16s CPU 0.15s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.18s WALL ( 351 calls) cegterg : 179.91s CPU 181.15s WALL ( 169 calls) Called by sum_band: sum_band:bec : 1.66s CPU 1.65s WALL ( 169 calls) addusdens : 0.91s CPU 0.91s WALL ( 13 calls) Called by *egterg: h_psi : 98.53s CPU 99.59s WALL ( 879 calls) s_psi : 7.97s CPU 8.07s WALL ( 879 calls) g_psi : 0.11s CPU 0.11s WALL ( 697 calls) cdiaghg : 59.18s CPU 59.37s WALL ( 866 calls) cegterg:over : 7.23s CPU 7.23s WALL ( 697 calls) cegterg:upda : 4.75s CPU 4.77s WALL ( 697 calls) cegterg:last : 1.86s CPU 1.85s WALL ( 169 calls) cdiaghg:chol : 2.35s CPU 2.42s WALL ( 866 calls) cdiaghg:inve : 2.01s CPU 1.95s WALL ( 866 calls) cdiaghg:para : 4.29s CPU 4.41s WALL ( 1732 calls) Called by h_psi: h_psi:vloc : 84.04s CPU 85.17s WALL ( 879 calls) h_psi:vnl : 14.24s CPU 14.21s WALL ( 879 calls) add_vuspsi : 6.72s CPU 6.77s WALL ( 879 calls) General routines calbec : 10.29s CPU 10.24s WALL ( 1048 calls) fft : 0.53s CPU 0.52s WALL ( 418 calls) ffts : 0.05s CPU 0.05s WALL ( 108 calls) fftw : 96.63s CPU 98.12s WALL ( 381992 calls) interpolate : 0.19s CPU 0.19s WALL ( 108 calls) Parallel routines fft_scatter : 69.33s CPU 70.27s WALL ( 382518 calls) PWSCF : 3m42.23s CPU 3m46.39s WALL This run was terminated on: 8:22: 2 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=