Program PWSCF v.5.4.0 starts on 22Mar2017 at 5:50:46 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 33 21 5 2941 1465 207 Max 34 22 6 2954 1489 226 Sum 2397 1519 421 212173 106351 15783 bravais-lattice index = 14 lattice parameter (alat) = 8.7683 a.u. unit-cell volume = 2225.0871 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 8.768329 celldm(2)= 1.237069 celldm(3)= 2.668103 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 1.237069 0.000000 ) a(3) = ( 0.000000 0.000000 2.668103 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.808362 -0.000000 ) b(3) = ( 0.000000 0.000000 0.374798 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Rb 9.00 85.46780 Rb( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.6185345 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.1249327), wk = 0.0333333 k( 3) = ( 0.0000000 0.2020906 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2020906 0.1249327), wk = 0.0333333 k( 5) = ( 0.0000000 -0.4041812 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.4041812 0.1249327), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.1249327), wk = 0.0666667 k( 9) = ( 0.2000000 0.2020906 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2020906 0.1249327), wk = 0.0666667 k( 11) = ( 0.2000000 -0.4041812 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.4041812 0.1249327), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.1249327), wk = 0.0666667 k( 15) = ( 0.4000000 0.2020906 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2020906 0.1249327), wk = 0.0666667 k( 17) = ( 0.4000000 -0.4041812 0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.4041812 0.1249327), wk = 0.0666667 k( 19) = ( 0.0000000 0.2020906 -0.1249327), wk = 0.0333333 k( 20) = ( -0.2000000 0.2020906 -0.1249327), wk = 0.0666667 k( 21) = ( -0.4000000 0.2020906 -0.1249327), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0333333 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0666667 k( 9) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.0666667 k( 11) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.0666667 k( 17) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 k( 19) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0333333 k( 20) = ( -0.2000000 0.2500000 -0.3333333), wk = 0.0666667 k( 21) = ( -0.4000000 0.2500000 -0.3333333), wk = 0.0666667 Dense grid: 212173 G-vectors FFT dimensions: ( 50, 64, 135) Smooth grid: 106351 G-vectors FFT dimensions: ( 40, 50, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.86 Mb ( 392, 144) NL pseudopotentials 0.91 Mb ( 196, 304) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2943) G-vector shells 0.01 Mb ( 1488) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.45 Mb ( 392, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 1.34 Mb ( 304, 2, 144) Arrays for rho mixing 0.78 Mb ( 6400, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 119.90861, renormalised to 120.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 9.1 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 total cpu time spent up to now is 35.1 secs total energy = -818.08517375 Ry Harris-Foulkes estimate = -820.58169601 Ry estimated scf accuracy < 3.13483852 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-03, avg # of iterations = 4.3 total cpu time spent up to now is 59.6 secs total energy = -815.45003069 Ry Harris-Foulkes estimate = -824.06061545 Ry estimated scf accuracy < 32.40067164 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-03, avg # of iterations = 2.8 total cpu time spent up to now is 80.1 secs total energy = -819.60283345 Ry Harris-Foulkes estimate = -820.34799281 Ry estimated scf accuracy < 2.61593426 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-03, avg # of iterations = 2.0 total cpu time spent up to now is 97.2 secs total energy = -819.73216163 Ry Harris-Foulkes estimate = -819.86641504 Ry estimated scf accuracy < 0.97564118 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.13E-04, avg # of iterations = 1.0 total cpu time spent up to now is 110.7 secs total energy = -819.62659214 Ry Harris-Foulkes estimate = -819.78527250 Ry estimated scf accuracy < 0.64370803 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.36E-04, avg # of iterations = 1.0 total cpu time spent up to now is 124.4 secs total energy = -819.65779044 Ry Harris-Foulkes estimate = -819.69749468 Ry estimated scf accuracy < 0.61805794 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.15E-04, avg # of iterations = 1.0 total cpu time spent up to now is 138.5 secs total energy = -819.67625918 Ry Harris-Foulkes estimate = -819.68032014 Ry estimated scf accuracy < 0.03089993 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-05, avg # of iterations = 2.3 total cpu time spent up to now is 154.8 secs total energy = -819.67864259 Ry Harris-Foulkes estimate = -819.68099617 Ry estimated scf accuracy < 0.06542115 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-05, avg # of iterations = 1.9 total cpu time spent up to now is 170.4 secs total energy = -819.67497761 Ry Harris-Foulkes estimate = -819.68542925 Ry estimated scf accuracy < 0.20141377 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-05, avg # of iterations = 1.3 total cpu time spent up to now is 184.5 secs total energy = -819.67913467 Ry Harris-Foulkes estimate = -819.67969440 Ry estimated scf accuracy < 0.01528852 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-05, avg # of iterations = 1.0 total cpu time spent up to now is 198.9 secs total energy = -819.67880345 Ry Harris-Foulkes estimate = -819.67954146 Ry estimated scf accuracy < 0.01079202 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.99E-06, avg # of iterations = 1.0 total cpu time spent up to now is 213.3 secs total energy = -819.67920722 Ry Harris-Foulkes estimate = -819.67931038 Ry estimated scf accuracy < 0.00201002 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-06, avg # of iterations = 2.7 total cpu time spent up to now is 229.5 secs total energy = -819.67926350 Ry Harris-Foulkes estimate = -819.67926574 Ry estimated scf accuracy < 0.00003261 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-08, avg # of iterations = 1.0 total cpu time spent up to now is 244.1 secs total energy = -819.67926394 Ry Harris-Foulkes estimate = -819.67926595 Ry estimated scf accuracy < 0.00001208 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 1.0 total cpu time spent up to now is 259.0 secs total energy = -819.67926481 Ry Harris-Foulkes estimate = -819.67926490 Ry estimated scf accuracy < 0.00000099 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.22E-10, avg # of iterations = 1.0 total cpu time spent up to now is 273.7 secs total energy = -819.67926486 Ry Harris-Foulkes estimate = -819.67926488 Ry estimated scf accuracy < 0.00000009 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.09E-11, avg # of iterations = 2.0 total cpu time spent up to now is 289.4 secs total energy = -819.67926487 Ry Harris-Foulkes estimate = -819.67926488 Ry estimated scf accuracy < 0.00000003 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-11, avg # of iterations = 1.0 total cpu time spent up to now is 302.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13247 PWs) bands (ev): -27.1980 -27.1980 -27.1776 -27.1776 -27.1415 -27.1415 -27.1208 -27.1208 -23.4387 -23.4387 -23.4355 -23.4355 -23.4247 -23.4247 -23.4209 -23.4209 -21.2289 -21.2289 -21.2101 -21.2101 -21.1893 -21.1893 -21.1692 -21.1692 -18.7939 -18.7939 -18.7919 -18.7919 -18.6938 -18.6938 -18.6918 -18.6918 -10.5294 -10.5294 -10.4842 -10.4842 -10.4646 -10.4646 -10.4357 -10.4357 -9.7858 -9.7858 -9.7233 -9.7233 -9.4560 -9.4560 -9.4360 -9.4360 -9.3479 -9.3479 -9.3317 -9.3317 -8.9819 -8.9819 -8.9683 -8.9683 -4.7236 -4.7236 -4.6997 -4.6997 -4.6700 -4.6700 -4.6686 -4.6686 -3.9785 -3.9785 -3.9720 -3.9720 -3.9452 -3.9452 -3.9165 -3.9165 -3.8622 -3.8622 -3.8272 -3.8272 -3.7777 -3.7777 -3.7203 -3.7203 -2.9097 -2.9097 -2.8848 -2.8848 -2.8156 -2.8156 -2.8028 -2.8028 -2.7186 -2.7186 -2.6813 -2.6813 -2.6694 -2.6694 -2.6446 -2.6446 -0.5284 -0.5284 -0.5274 -0.5274 -0.3270 -0.3270 -0.3193 -0.3193 -0.2821 -0.2821 -0.2818 -0.2818 -0.2351 -0.2351 -0.2085 -0.2085 -0.1226 -0.1226 -0.0920 -0.0920 0.2507 0.2507 0.2565 0.2565 0.6974 0.6974 0.7118 0.7118 0.7798 0.7798 0.7896 0.7896 5.3197 5.3197 5.9696 5.9696 7.4088 7.4088 7.7795 7.7795 8.4291 8.4291 8.4450 8.4450 8.9668 8.9668 8.9816 8.9816 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 0.5650 0.5650 0.4583 0.4583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1249 ( 13298 PWs) bands (ev): -27.1940 -27.1940 -27.1843 -27.1843 -27.1347 -27.1347 -27.1248 -27.1248 -23.4380 -23.4380 -23.4365 -23.4364 -23.4236 -23.4235 -23.4217 -23.4217 -21.2256 -21.2256 -21.2170 -21.2169 -21.1821 -21.1821 -21.1728 -21.1728 -18.7934 -18.7934 -18.7924 -18.7924 -18.6933 -18.6933 -18.6923 -18.6923 -10.5248 -10.5180 -10.5065 -10.4953 -10.4573 -10.4469 -10.4428 -10.4368 -9.7736 -9.7693 -9.7430 -9.7378 -9.4552 -9.4466 -9.4441 -9.4325 -9.3524 -9.3467 -9.3340 -9.3243 -8.9808 -8.9771 -8.9741 -8.9701 -4.7185 -4.7179 -4.7068 -4.7061 -4.6693 -4.6687 -4.6683 -4.6677 -3.9797 -3.9768 -3.9763 -3.9736 -3.9377 -3.9353 -3.9230 -3.9217 -3.8593 -3.8574 -3.8454 -3.8421 -3.7569 -3.7545 -3.7305 -3.7291 -2.9035 -2.9035 -2.8912 -2.8909 -2.8139 -2.8108 -2.8076 -2.8042 -2.7142 -2.7098 -2.6979 -2.6934 -2.6592 -2.6572 -2.6486 -2.6477 -0.5282 -0.5281 -0.5277 -0.5276 -0.3252 -0.3251 -0.3213 -0.3212 -0.2825 -0.2820 -0.2820 -0.2818 -0.2300 -0.2289 -0.2173 -0.2157 -0.1151 -0.1121 -0.0998 -0.0974 0.2520 0.2523 0.2549 0.2552 0.6977 0.7030 0.7046 0.7104 0.7804 0.7851 0.7856 0.7897 5.4507 5.4509 5.7655 5.7656 7.5288 7.5291 7.7038 7.7042 8.4457 8.4463 8.4489 8.4490 8.9788 8.9807 8.9808 8.9817 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 0.5414 0.5350 0.4874 0.4821 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2021-0.0000 ( 13276 PWs) bands (ev): -27.1835 -27.1835 -27.1689 -27.1689 -27.1279 -27.1279 -27.1131 -27.1131 -23.5201 -23.5201 -23.5131 -23.5131 -23.5101 -23.5099 -23.5023 -23.5022 -21.1213 -21.1211 -21.1081 -21.1078 -21.0833 -21.0831 -21.0692 -21.0690 -18.7796 -18.7796 -18.7776 -18.7776 -18.7088 -18.7088 -18.7068 -18.7068 -10.6614 -10.6448 -10.6312 -10.6265 -10.6183 -10.6021 -10.5887 -10.5813 -9.8099 -9.8097 -9.7758 -9.7593 -9.4875 -9.4695 -9.4538 -9.4401 -9.3473 -9.3424 -9.3363 -9.3231 -8.9906 -8.9799 -8.9713 -8.9541 -4.3825 -4.3704 -4.3472 -4.3459 -4.3354 -4.3273 -4.3234 -4.3134 -4.0671 -4.0632 -4.0166 -3.9972 -3.9934 -3.9715 -3.9583 -3.9485 -3.9437 -3.9222 -3.9055 -3.9040 -3.8665 -3.8585 -3.7762 -3.7757 -2.8686 -2.8524 -2.8166 -2.8010 -2.7926 -2.7829 -2.7379 -2.7127 -2.6995 -2.6575 -2.6483 -2.6338 -2.6227 -2.5861 -2.5680 -2.5490 -0.5378 -0.5360 -0.5136 -0.5122 -0.3543 -0.3480 -0.3381 -0.3355 -0.2664 -0.2631 -0.2577 -0.2399 -0.2196 -0.2065 -0.2036 -0.1950 -0.1430 -0.1363 -0.1133 -0.1067 0.1459 0.1479 0.1699 0.1720 0.4397 0.4405 0.4642 0.4666 0.5458 0.5491 0.5643 0.5694 5.5678 5.5686 6.0729 6.0753 7.4993 7.5011 7.6687 7.6709 8.1006 8.1038 8.1415 8.1543 8.6529 8.6532 8.7578 8.7779 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9996 0.9980 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2021 0.1249 ( 13257 PWs) bands (ev): -27.1805 -27.1805 -27.1734 -27.1734 -27.1234 -27.1234 -27.1161 -27.1161 -23.5191 -23.5190 -23.5161 -23.5161 -23.5068 -23.5067 -23.5035 -23.5034 -21.1187 -21.1185 -21.1124 -21.1122 -21.0787 -21.0785 -21.0720 -21.0717 -18.7791 -18.7791 -18.7781 -18.7781 -18.7083 -18.7082 -18.7073 -18.7072 -10.6569 -10.6480 -10.6342 -10.6314 -10.6085 -10.6019 -10.5884 -10.5848 -9.8039 -9.7999 -9.7822 -9.7709 -9.4832 -9.4743 -9.4491 -9.4417 -9.3509 -9.3490 -9.3271 -9.3216 -8.9882 -8.9827 -8.9673 -8.9585 -4.3766 -4.3657 -4.3597 -4.3515 -4.3326 -4.3280 -4.3176 -4.3124 -4.0560 -4.0535 -4.0316 -4.0239 -3.9862 -3.9678 -3.9542 -3.9492 -3.9398 -3.9281 -3.9239 -3.9115 -3.8315 -3.8294 -3.7916 -3.7908 -2.8658 -2.8582 -2.8097 -2.7990 -2.7965 -2.7878 -2.7290 -2.7168 -2.6925 -2.6734 -2.6397 -2.6330 -2.6175 -2.6008 -2.5587 -2.5512 -0.5321 -0.5310 -0.5200 -0.5192 -0.3512 -0.3456 -0.3431 -0.3392 -0.2629 -0.2586 -0.2561 -0.2443 -0.2178 -0.2105 -0.2049 -0.2000 -0.1340 -0.1276 -0.1190 -0.1126 0.1526 0.1548 0.1647 0.1668 0.4438 0.4476 0.4583 0.4631 0.5490 0.5501 0.5621 0.5651 5.6750 5.6752 5.9226 5.9240 7.5643 7.5663 7.6461 7.6483 8.0966 8.1024 8.1249 8.1356 8.6596 8.6674 8.7163 8.7334 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 0.9994 0.9993 0.9986 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4042 0.0000 ( 13300 PWs) bands (ev): -27.1645 -27.1645 -27.1645 -27.1645 -27.1097 -27.1097 -27.1096 -27.1096 -23.5916 -23.5916 -23.5915 -23.5915 -23.5832 -23.5832 -23.5831 -23.5831 -21.0148 -21.0148 -21.0147 -21.0147 -20.9781 -20.9781 -20.9781 -20.9781 -18.7445 -18.7445 -18.7445 -18.7445 -18.7425 -18.7425 -18.7425 -18.7425 -10.7841 -10.7841 -10.7669 -10.7669 -10.7464 -10.7464 -10.7443 -10.7443 -9.8144 -9.8144 -9.8015 -9.8015 -9.4841 -9.4841 -9.4644 -9.4644 -9.3391 -9.3391 -9.3264 -9.3264 -8.9734 -8.9734 -8.9707 -8.9707 -4.2131 -4.2131 -4.1765 -4.1765 -4.1570 -4.1570 -4.1476 -4.1476 -4.1213 -4.1213 -4.0956 -4.0956 -3.9473 -3.9473 -3.9237 -3.9237 -3.7456 -3.7456 -3.7398 -3.7398 -3.6741 -3.6741 -3.6615 -3.6615 -2.8074 -2.8074 -2.7967 -2.7967 -2.7940 -2.7940 -2.7912 -2.7912 -2.5906 -2.5906 -2.5771 -2.5771 -2.5666 -2.5666 -2.5635 -2.5635 -0.5223 -0.5223 -0.5144 -0.5144 -0.4760 -0.4760 -0.4717 -0.4717 -0.2099 -0.2099 -0.1953 -0.1953 -0.1772 -0.1772 -0.1655 -0.1655 -0.0735 -0.0735 -0.0649 -0.0649 -0.0358 -0.0358 -0.0302 -0.0302 0.2265 0.2265 0.2282 0.2282 0.3313 0.3313 0.3374 0.3374 6.0276 6.0276 6.0293 6.0293 7.4138 7.4138 7.4169 7.4169 7.9891 7.9891 7.9919 7.9919 8.6903 8.6903 8.7037 8.7037 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 0.8847 0.8847 0.8713 0.8713 0.0035 0.0035 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4042 0.1249 ( 13288 PWs) bands (ev): -27.1645 -27.1645 -27.1645 -27.1645 -27.1097 -27.1097 -27.1096 -27.1096 -23.5916 -23.5915 -23.5915 -23.5915 -23.5832 -23.5832 -23.5832 -23.5832 -21.0147 -21.0147 -21.0147 -21.0147 -20.9781 -20.9781 -20.9781 -20.9781 -18.7445 -18.7445 -18.7445 -18.7445 -18.7425 -18.7425 -18.7425 -18.7425 -10.7799 -10.7799 -10.7713 -10.7713 -10.7460 -10.7460 -10.7446 -10.7445 -9.8113 -9.8113 -9.8049 -9.8049 -9.4790 -9.4790 -9.4691 -9.4691 -9.3360 -9.3360 -9.3297 -9.3297 -8.9727 -8.9727 -8.9714 -8.9714 -4.2035 -4.2035 -4.1820 -4.1820 -4.1626 -4.1626 -4.1481 -4.1480 -4.1133 -4.1132 -4.0995 -4.0995 -3.9455 -3.9455 -3.9336 -3.9336 -3.7379 -3.7379 -3.7338 -3.7338 -3.6752 -3.6752 -3.6680 -3.6680 -2.8049 -2.8049 -2.7998 -2.7998 -2.7928 -2.7928 -2.7915 -2.7915 -2.5875 -2.5875 -2.5808 -2.5808 -2.5658 -2.5657 -2.5642 -2.5641 -0.5243 -0.5243 -0.5207 -0.5207 -0.4730 -0.4730 -0.4712 -0.4712 -0.2058 -0.2058 -0.1987 -0.1987 -0.1736 -0.1736 -0.1678 -0.1678 -0.0640 -0.0640 -0.0571 -0.0571 -0.0422 -0.0421 -0.0368 -0.0368 0.2293 0.2293 0.2304 0.2304 0.3295 0.3295 0.3327 0.3327 6.0374 6.0374 6.0383 6.0383 7.3903 7.3903 7.3918 7.3918 7.9797 7.9797 7.9809 7.9809 8.6718 8.6718 8.6779 8.6779 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 0.8618 0.8618 0.8526 0.8526 0.0039 0.0039 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 13284 PWs) bands (ev): -27.1905 -27.1905 -27.1703 -27.1703 -27.1448 -27.1448 -27.1243 -27.1243 -23.4372 -23.4371 -23.4346 -23.4345 -23.4229 -23.4229 -23.4199 -23.4198 -21.2238 -21.2238 -21.2057 -21.2057 -21.1917 -21.1917 -21.1725 -21.1725 -18.8066 -18.8065 -18.8044 -18.8043 -18.7069 -18.7068 -18.7046 -18.7045 -10.5316 -10.5223 -10.4887 -10.4860 -10.4675 -10.4590 -10.4441 -10.4343 -9.8097 -9.7733 -9.7545 -9.7054 -9.5707 -9.5508 -9.5085 -9.4654 -9.2900 -9.2741 -9.2206 -9.1923 -9.0062 -8.9902 -8.9725 -8.9608 -4.7217 -4.7198 -4.7066 -4.7008 -4.6615 -4.6613 -4.6593 -4.6576 -3.9838 -3.9789 -3.9722 -3.9658 -3.9535 -3.9535 -3.9207 -3.9193 -3.8658 -3.8629 -3.8399 -3.8395 -3.7789 -3.7745 -3.7289 -3.7285 -2.8977 -2.8961 -2.8792 -2.8783 -2.8380 -2.8276 -2.8165 -2.8163 -2.7372 -2.7332 -2.7132 -2.7025 -2.6726 -2.6713 -2.6623 -2.6523 -0.5078 -0.5051 -0.4951 -0.4936 -0.3582 -0.3550 -0.3282 -0.3277 -0.2957 -0.2945 -0.2933 -0.2928 -0.1747 -0.1706 -0.1505 -0.1460 -0.0972 -0.0968 -0.0831 -0.0810 0.2589 0.2602 0.2648 0.2649 0.6887 0.7074 0.7273 0.7304 0.7606 0.7631 0.7884 0.7964 5.6835 5.6847 6.2136 6.2136 7.5114 7.5161 7.6604 7.6667 8.1605 8.1690 8.6096 8.6203 8.9377 8.9501 9.1916 9.1921 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 0.4147 0.3920 0.3156 0.3136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1249 ( 13281 PWs) bands (ev): -27.1868 -27.1868 -27.1774 -27.1774 -27.1376 -27.1376 -27.1281 -27.1281 -23.4366 -23.4366 -23.4353 -23.4353 -23.4220 -23.4220 -23.4206 -23.4205 -21.2208 -21.2208 -21.2128 -21.2127 -21.1844 -21.1843 -21.1758 -21.1758 -18.8061 -18.8059 -18.8050 -18.8049 -18.7063 -18.7062 -18.7051 -18.7051 -10.5244 -10.5169 -10.5031 -10.4976 -10.4575 -10.4496 -10.4465 -10.4379 -9.7978 -9.7723 -9.7561 -9.7245 -9.5637 -9.5543 -9.4961 -9.4748 -9.2858 -9.2778 -9.2121 -9.1980 -9.0028 -8.9948 -8.9699 -8.9642 -4.7179 -4.7153 -4.7101 -4.7057 -4.6615 -4.6608 -4.6591 -4.6580 -3.9820 -3.9790 -3.9769 -3.9732 -3.9433 -3.9406 -3.9271 -3.9254 -3.8628 -3.8597 -3.8518 -3.8491 -3.7616 -3.7587 -3.7382 -3.7369 -2.8930 -2.8915 -2.8832 -2.8819 -2.8335 -2.8256 -2.8226 -2.8196 -2.7319 -2.7259 -2.7196 -2.7105 -2.6698 -2.6663 -2.6636 -2.6561 -0.5073 -0.5059 -0.4948 -0.4940 -0.3538 -0.3512 -0.3354 -0.3328 -0.2950 -0.2933 -0.2923 -0.2909 -0.1703 -0.1666 -0.1571 -0.1532 -0.0930 -0.0918 -0.0850 -0.0833 0.2598 0.2606 0.2641 0.2643 0.6958 0.7106 0.7147 0.7201 0.7715 0.7750 0.7837 0.7908 5.7939 5.7949 6.0531 6.0536 7.5485 7.5536 7.6230 7.6288 8.3183 8.3280 8.5383 8.5488 8.9805 8.9904 9.1040 9.1076 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 0.3993 0.3859 0.3270 0.3224 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2021-0.0000 ( 13279 PWs) bands (ev): -27.1762 -27.1762 -27.1617 -27.1617 -27.1311 -27.1311 -27.1165 -27.1165 -23.5182 -23.5181 -23.5125 -23.5124 -23.5079 -23.5077 -23.5016 -23.5015 -21.1167 -21.1165 -21.1039 -21.1037 -21.0858 -21.0856 -21.0724 -21.0721 -18.7923 -18.7922 -18.7901 -18.7899 -18.7218 -18.7217 -18.7195 -18.7194 -10.6609 -10.6444 -10.6363 -10.6259 -10.6151 -10.6021 -10.5917 -10.5815 -9.8382 -9.8019 -9.7893 -9.7433 -9.5879 -9.5736 -9.5061 -9.4774 -9.2956 -9.2871 -9.2098 -9.1935 -9.0091 -8.9960 -8.9674 -8.9541 -4.3824 -4.3696 -4.3563 -4.3464 -4.3322 -4.3233 -4.3208 -4.3081 -4.0802 -4.0714 -4.0215 -4.0152 -3.9902 -3.9805 -3.9747 -3.9519 -3.9463 -3.9271 -3.8967 -3.8780 -3.8684 -3.8575 -3.7936 -3.7883 -2.8801 -2.8475 -2.8371 -2.8085 -2.8021 -2.7757 -2.7598 -2.7274 -2.7010 -2.6706 -2.6426 -2.6407 -2.6245 -2.5962 -2.5682 -2.5580 -0.4929 -0.4850 -0.4776 -0.4642 -0.3715 -0.3559 -0.3506 -0.3314 -0.2861 -0.2828 -0.2611 -0.2521 -0.2104 -0.2043 -0.1986 -0.1839 -0.1042 -0.0982 -0.0836 -0.0769 0.1798 0.1833 0.1912 0.1930 0.4271 0.4468 0.4858 0.4922 0.5202 0.5266 0.5654 0.5735 5.9135 5.9143 6.3277 6.3296 7.5761 7.5837 7.6640 7.6738 8.0595 8.0726 8.1887 8.1966 8.5712 8.5766 9.0393 9.0507 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 0.9958 0.9946 0.9904 0.9890 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2021 0.1249 ( 13279 PWs) bands (ev): -27.1733 -27.1733 -27.1663 -27.1663 -27.1264 -27.1264 -27.1194 -27.1194 -23.5172 -23.5171 -23.5147 -23.5146 -23.5055 -23.5054 -23.5027 -23.5026 -21.1143 -21.1141 -21.1083 -21.1081 -21.0812 -21.0810 -21.0749 -21.0747 -18.7917 -18.7916 -18.7906 -18.7905 -18.7212 -18.7211 -18.7200 -18.7200 -10.6565 -10.6479 -10.6363 -10.6320 -10.6080 -10.6025 -10.5899 -10.5847 -9.8298 -9.8118 -9.7789 -9.7560 -9.5832 -9.5762 -9.4983 -9.4840 -9.2934 -9.2891 -9.2051 -9.1970 -9.0059 -8.9993 -8.9646 -8.9579 -4.3774 -4.3671 -4.3621 -4.3531 -4.3295 -4.3248 -4.3150 -4.3092 -4.0678 -4.0608 -4.0369 -4.0327 -3.9990 -3.9848 -3.9731 -3.9594 -3.9321 -3.9129 -3.9054 -3.8892 -3.8409 -3.8372 -3.8067 -3.8032 -2.8748 -2.8611 -2.8236 -2.8090 -2.8019 -2.7878 -2.7481 -2.7339 -2.6927 -2.6778 -2.6411 -2.6403 -2.6192 -2.6056 -2.5638 -2.5593 -0.4903 -0.4846 -0.4783 -0.4699 -0.3668 -0.3566 -0.3507 -0.3389 -0.2793 -0.2739 -0.2657 -0.2581 -0.2084 -0.2045 -0.1965 -0.1884 -0.0987 -0.0933 -0.0870 -0.0812 0.1821 0.1846 0.1894 0.1911 0.4378 0.4543 0.4654 0.4752 0.5386 0.5425 0.5585 0.5653 6.0039 6.0042 6.2084 6.2094 7.5986 7.6067 7.6426 7.6519 8.0936 8.1051 8.1638 8.1737 8.6911 8.6974 8.9211 8.9302 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 0.9950 0.9940 0.9915 0.9905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4042 0.0000 ( 13264 PWs) bands (ev): -27.1573 -27.1573 -27.1573 -27.1573 -27.1129 -27.1129 -27.1129 -27.1129 -23.5893 -23.5893 -23.5892 -23.5892 -23.5826 -23.5826 -23.5825 -23.5825 -21.0107 -21.0107 -21.0106 -21.0106 -20.9809 -20.9809 -20.9809 -20.9809 -18.7574 -18.7574 -18.7573 -18.7573 -18.7550 -18.7550 -18.7549 -18.7549 -10.7821 -10.7821 -10.7650 -10.7650 -10.7577 -10.7577 -10.7383 -10.7383 -9.8395 -9.8395 -9.7811 -9.7811 -9.5934 -9.5934 -9.4958 -9.4958 -9.2949 -9.2948 -9.1972 -9.1972 -8.9992 -8.9992 -8.9610 -8.9610 -4.2246 -4.2246 -4.1983 -4.1983 -4.1789 -4.1789 -4.1638 -4.1638 -4.1040 -4.1040 -4.0739 -4.0739 -3.9645 -3.9645 -3.9400 -3.9400 -3.7370 -3.7370 -3.7294 -3.7293 -3.6740 -3.6740 -3.6618 -3.6618 -2.8170 -2.8170 -2.8079 -2.8079 -2.8062 -2.8062 -2.8032 -2.8032 -2.5906 -2.5906 -2.5773 -2.5773 -2.5690 -2.5690 -2.5633 -2.5633 -0.4582 -0.4582 -0.4488 -0.4488 -0.4237 -0.4237 -0.4092 -0.4092 -0.2911 -0.2911 -0.2779 -0.2779 -0.2415 -0.2415 -0.2315 -0.2315 -0.0063 -0.0063 0.0036 0.0036 0.0143 0.0143 0.0255 0.0255 0.2311 0.2311 0.2491 0.2491 0.3183 0.3183 0.3303 0.3303 6.3321 6.3322 6.3339 6.3340 7.5521 7.5522 7.5644 7.5645 7.8784 7.8784 7.8910 7.8910 8.8571 8.8571 8.8636 8.8636 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 0.8452 0.8452 0.5937 0.5937 0.0089 0.0089 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4042 0.1249 ( 13264 PWs) bands (ev): -27.1573 -27.1573 -27.1573 -27.1573 -27.1129 -27.1129 -27.1129 -27.1129 -23.5893 -23.5893 -23.5892 -23.5892 -23.5826 -23.5826 -23.5825 -23.5825 -21.0107 -21.0107 -21.0107 -21.0106 -20.9809 -20.9809 -20.9809 -20.9809 -18.7574 -18.7574 -18.7573 -18.7573 -18.7550 -18.7550 -18.7549 -18.7549 -10.7784 -10.7784 -10.7690 -10.7690 -10.7579 -10.7578 -10.7379 -10.7379 -9.8393 -9.8392 -9.7817 -9.7817 -9.5927 -9.5926 -9.4959 -9.4958 -9.2949 -9.2949 -9.1976 -9.1975 -8.9990 -8.9990 -8.9611 -8.9611 -4.2155 -4.2155 -4.1967 -4.1967 -4.1861 -4.1861 -4.1712 -4.1712 -4.0935 -4.0935 -4.0762 -4.0762 -3.9635 -3.9635 -3.9501 -3.9501 -3.7300 -3.7300 -3.7242 -3.7242 -3.6754 -3.6754 -3.6678 -3.6678 -2.8152 -2.8151 -2.8109 -2.8109 -2.8047 -2.8047 -2.8036 -2.8036 -2.5876 -2.5876 -2.5811 -2.5811 -2.5673 -2.5673 -2.5644 -2.5644 -0.4600 -0.4600 -0.4535 -0.4535 -0.4216 -0.4216 -0.4145 -0.4145 -0.2774 -0.2774 -0.2682 -0.2682 -0.2462 -0.2462 -0.2382 -0.2382 -0.0060 -0.0060 0.0015 0.0015 0.0147 0.0147 0.0255 0.0255 0.2320 0.2320 0.2491 0.2491 0.3183 0.3183 0.3288 0.3288 6.3403 6.3404 6.3415 6.3416 7.5402 7.5402 7.5506 7.5507 7.8643 7.8643 7.8742 7.8743 8.8697 8.8697 8.8728 8.8729 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 0.8370 0.8370 0.5938 0.5938 0.0089 0.0089 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 13284 PWs) bands (ev): -27.1729 -27.1729 -27.1555 -27.1555 -27.1530 -27.1530 -27.1355 -27.1355 -23.4345 -23.4343 -23.4335 -23.4334 -23.4197 -23.4196 -23.4186 -23.4185 -21.2118 -21.2118 -21.1994 -21.1994 -21.1946 -21.1946 -21.1819 -21.1819 -18.8264 -18.8263 -18.8251 -18.8251 -18.7272 -18.7272 -18.7259 -18.7259 -10.5216 -10.5078 -10.5034 -10.4914 -10.4626 -10.4541 -10.4533 -10.4418 -9.7918 -9.7431 -9.7353 -9.6944 -9.6697 -9.6573 -9.6312 -9.5773 -9.1551 -9.1442 -9.0913 -9.0746 -9.0504 -9.0380 -8.9919 -8.9860 -4.7105 -4.7104 -4.7069 -4.7026 -4.6513 -4.6512 -4.6502 -4.6488 -3.9835 -3.9803 -3.9700 -3.9699 -3.9545 -3.9502 -3.9346 -3.9314 -3.8697 -3.8662 -3.8616 -3.8599 -3.7732 -3.7686 -3.7523 -3.7501 -2.8835 -2.8765 -2.8742 -2.8688 -2.8599 -2.8538 -2.8473 -2.8456 -2.7549 -2.7479 -2.7419 -2.7301 -2.6920 -2.6865 -2.6803 -2.6683 -0.4734 -0.4653 -0.4631 -0.4563 -0.3404 -0.3288 -0.3202 -0.3055 -0.2668 -0.2661 -0.2308 -0.2261 -0.1423 -0.1383 -0.1235 -0.1165 -0.0966 -0.0954 -0.0895 -0.0889 0.2708 0.2724 0.2735 0.2752 0.6999 0.7145 0.7272 0.7339 0.7634 0.7690 0.7866 0.7936 6.4426 6.4432 6.7448 6.7468 7.0479 7.0518 7.2513 7.2564 8.8793 8.8917 9.0646 9.0783 9.3035 9.3082 9.3488 9.3634 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 0.2283 0.2083 0.1953 0.1768 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1249 ( 13292 PWs) bands (ev): -27.1705 -27.1705 -27.1637 -27.1637 -27.1448 -27.1448 -27.1380 -27.1380 -23.4342 -23.4341 -23.4337 -23.4337 -23.4194 -23.4193 -23.4188 -23.4188 -21.2099 -21.2099 -21.2047 -21.2047 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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 0.2189 0.2091 0.1968 0.1870 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2021-0.0000 ( 13305 PWs) bands (ev): -27.1589 -27.1589 -27.1446 -27.1446 -27.1417 -27.1417 -27.1273 -27.1273 -23.5143 -23.5142 -23.5121 -23.5120 -23.5036 -23.5035 -23.5012 -23.5011 -21.1055 -21.1053 -21.0938 -21.0937 -21.0930 -21.0929 -21.0812 -21.0810 -18.8120 -18.8119 -18.8108 -18.8107 -18.7420 -18.7419 -18.7407 -18.7406 -10.6557 -10.6480 -10.6346 -10.6283 -10.6083 -10.6021 -10.5949 -10.5882 -9.8193 -9.7843 -9.7497 -9.7242 -9.6914 -9.6787 -9.6312 -9.5939 -9.1609 -9.1528 -9.0819 -9.0734 -9.0552 -9.0441 -8.9869 -8.9814 -4.3754 -4.3668 -4.3608 -4.3538 -4.3267 -4.3231 -4.3134 -4.3086 -4.0818 -4.0661 -4.0500 -4.0304 -3.9998 -3.9905 -3.9880 -3.9726 -3.9316 -3.9153 -3.9091 -3.8992 -3.8524 -3.8331 -3.8259 -3.8128 -2.8933 -2.8764 -2.8417 -2.8256 -2.8169 -2.7997 -2.7695 -2.7540 -2.6880 -2.6669 -2.6612 -2.6463 -2.6128 -2.5953 -2.5839 -2.5789 -0.4490 -0.4347 -0.4304 -0.4183 -0.3405 -0.3303 -0.3222 -0.3090 -0.2878 -0.2804 -0.2572 -0.2487 -0.1577 -0.1497 -0.1463 -0.1341 -0.0959 -0.0862 -0.0843 -0.0723 0.2087 0.2109 0.2117 0.2131 0.4432 0.4580 0.4820 0.4851 0.5193 0.5273 0.5500 0.5564 6.6181 6.6202 6.8494 6.8524 7.1588 7.1643 7.3028 7.3105 8.5426 8.5489 8.5877 8.5996 9.0586 9.0656 9.1692 9.1781 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 0.9660 0.9602 0.9580 0.9536 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2021 0.1249 ( 13298 PWs) bands (ev): -27.1568 -27.1568 -27.1511 -27.1511 -27.1351 -27.1351 -27.1294 -27.1294 -23.5138 -23.5137 -23.5127 -23.5127 -23.5029 -23.5028 -23.5017 -23.5016 -21.1039 -21.1037 -21.0995 -21.0993 -21.0874 -21.0872 -21.0829 -21.0827 -18.8117 -18.8116 -18.8111 -18.8110 -18.7417 -18.7416 -18.7410 -18.7410 -10.6525 -10.6480 -10.6367 -10.6335 -10.6040 -10.6009 -10.5941 -10.5903 -9.8125 -9.7956 -9.7438 -9.7311 -9.6871 -9.6807 -9.6201 -9.6017 -9.1588 -9.1548 -9.0816 -9.0772 -9.0500 -9.0445 -8.9863 -8.9835 -4.3729 -4.3685 -4.3595 -4.3558 -4.3260 -4.3242 -4.3122 -4.3099 -4.0696 -4.0554 -4.0454 -4.0329 -4.0161 -4.0084 -4.0025 -3.9885 -3.9101 -3.8995 -3.8922 -3.8871 -3.8526 -3.8392 -3.8341 -3.8247 -2.8884 -2.8797 -2.8381 -2.8298 -2.8126 -2.8034 -2.7682 -2.7599 -2.6820 -2.6718 -2.6566 -2.6493 -2.6087 -2.6000 -2.5823 -2.5798 -0.4450 -0.4371 -0.4287 -0.4218 -0.3393 -0.3348 -0.3202 -0.3137 -0.2808 -0.2697 -0.2639 -0.2541 -0.1558 -0.1517 -0.1434 -0.1373 -0.0926 -0.0870 -0.0822 -0.0754 0.2093 0.2106 0.2115 0.2122 0.4510 0.4626 0.4708 0.4754 0.5304 0.5364 0.5445 0.5506 6.6713 6.6735 6.7857 6.7884 7.1978 7.2036 7.2687 7.2756 8.5537 8.5613 8.5771 8.5875 9.0937 9.1019 9.1486 9.1571 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 0.9645 0.9612 0.9586 0.9563 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4042 0.0000 ( 13310 PWs) bands (ev): -27.1404 -27.1404 -27.1403 -27.1403 -27.1234 -27.1234 -27.1234 -27.1233 -23.5849 -23.5849 -23.5848 -23.5848 -23.5823 -23.5823 -23.5822 -23.5822 -21.0005 -21.0005 -21.0005 -21.0005 -20.9890 -20.9890 -20.9890 -20.9890 -18.7772 -18.7772 -18.7772 -18.7772 -18.7759 -18.7759 -18.7758 -18.7758 -10.7763 -10.7763 -10.7689 -10.7689 -10.7555 -10.7555 -10.7436 -10.7436 -9.8179 -9.8179 -9.7301 -9.7301 -9.7159 -9.7159 -9.6194 -9.6193 -9.1583 -9.1582 -9.0718 -9.0718 -9.0512 -9.0511 -8.9833 -8.9832 -4.2363 -4.2363 -4.2274 -4.2274 -4.1934 -4.1934 -4.1893 -4.1893 -4.0754 -4.0754 -4.0553 -4.0553 -3.9961 -3.9961 -3.9785 -3.9785 -3.7167 -3.7167 -3.7101 -3.7101 -3.6772 -3.6772 -3.6693 -3.6693 -2.8332 -2.8332 -2.8302 -2.8302 -2.8239 -2.8239 -2.8230 -2.8230 -2.5846 -2.5846 -2.5760 -2.5760 -2.5711 -2.5710 -2.5653 -2.5653 -0.4113 -0.4113 -0.3973 -0.3973 -0.3729 -0.3729 -0.3609 -0.3609 -0.2613 -0.2613 -0.2523 -0.2523 -0.2452 -0.2452 -0.2366 -0.2366 0.0336 0.0337 0.0409 0.0409 0.0455 0.0455 0.0544 0.0544 0.2460 0.2460 0.2585 0.2585 0.2823 0.2823 0.2899 0.2899 6.9094 6.9095 6.9141 6.9142 7.3205 7.3206 7.3307 7.3307 8.2171 8.2172 8.2285 8.2286 8.9116 8.9117 8.9207 8.9208 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 0.6476 0.6476 0.4227 0.4227 0.1126 0.1126 0.0679 0.0679 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4042 0.1249 ( 13314 PWs) bands (ev): -27.1404 -27.1404 -27.1403 -27.1403 -27.1234 -27.1234 -27.1234 -27.1233 -23.5849 -23.5849 -23.5848 -23.5848 -23.5823 -23.5823 -23.5822 -23.5822 -21.0005 -21.0005 -21.0005 -21.0005 -20.9890 -20.9890 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6361 0.6361 0.4191 0.4191 0.1124 0.1124 0.0724 0.0724 0.0000 0.0000 0.0000 0.0000 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 0.2021-0.1249 ( 13257 PWs) bands (ev): -27.1805 -27.1805 -27.1734 -27.1734 -27.1234 -27.1234 -27.1161 -27.1161 -23.5191 -23.5190 -23.5161 -23.5161 -23.5068 -23.5067 -23.5035 -23.5034 -21.1187 -21.1185 -21.1124 -21.1122 -21.0787 -21.0785 -21.0720 -21.0717 -18.7791 -18.7791 -18.7781 -18.7781 -18.7083 -18.7082 -18.7073 -18.7072 -10.6569 -10.6480 -10.6342 -10.6314 -10.6085 -10.6019 -10.5884 -10.5848 -9.8039 -9.7999 -9.7821 -9.7709 -9.4832 -9.4743 -9.4491 -9.4417 -9.3508 -9.3490 -9.3271 -9.3216 -8.9882 -8.9827 -8.9673 -8.9585 -4.3766 -4.3657 -4.3597 -4.3515 -4.3326 -4.3280 -4.3176 -4.3124 -4.0560 -4.0535 -4.0316 -4.0239 -3.9862 -3.9678 -3.9542 -3.9492 -3.9398 -3.9281 -3.9239 -3.9115 -3.8315 -3.8294 -3.7916 -3.7908 -2.8658 -2.8582 -2.8097 -2.7990 -2.7965 -2.7879 -2.7290 -2.7168 -2.6925 -2.6734 -2.6398 -2.6330 -2.6175 -2.6008 -2.5587 -2.5512 -0.5321 -0.5310 -0.5200 -0.5192 -0.3512 -0.3456 -0.3431 -0.3392 -0.2629 -0.2586 -0.2561 -0.2443 -0.2178 -0.2105 -0.2049 -0.2000 -0.1340 -0.1276 -0.1190 -0.1126 0.1526 0.1548 0.1647 0.1668 0.4438 0.4476 0.4583 0.4630 0.5490 0.5501 0.5621 0.5651 5.6750 5.6752 5.9226 5.9240 7.5643 7.5663 7.6460 7.6483 8.0966 8.1024 8.1249 8.1355 8.6596 8.6674 8.7163 8.7334 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 0.9994 0.9993 0.9986 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.2021-0.1249 ( 13279 PWs) bands (ev): -27.1733 -27.1733 -27.1663 -27.1663 -27.1264 -27.1264 -27.1194 -27.1194 -23.5172 -23.5171 -23.5147 -23.5146 -23.5055 -23.5054 -23.5027 -23.5026 -21.1143 -21.1141 -21.1083 -21.1081 -21.0812 -21.0810 -21.0749 -21.0747 -18.7917 -18.7916 -18.7906 -18.7905 -18.7212 -18.7211 -18.7200 -18.7200 -10.6565 -10.6479 -10.6363 -10.6320 -10.6080 -10.6025 -10.5899 -10.5847 -9.8298 -9.8118 -9.7789 -9.7560 -9.5832 -9.5762 -9.4983 -9.4840 -9.2934 -9.2891 -9.2051 -9.1970 -9.0059 -8.9993 -8.9646 -8.9579 -4.3774 -4.3671 -4.3621 -4.3531 -4.3295 -4.3248 -4.3150 -4.3092 -4.0678 -4.0608 -4.0369 -4.0327 -3.9990 -3.9848 -3.9731 -3.9594 -3.9321 -3.9129 -3.9054 -3.8892 -3.8409 -3.8372 -3.8067 -3.8032 -2.8748 -2.8611 -2.8236 -2.8090 -2.8019 -2.7878 -2.7481 -2.7339 -2.6927 -2.6778 -2.6411 -2.6403 -2.6193 -2.6056 -2.5638 -2.5593 -0.4903 -0.4846 -0.4783 -0.4699 -0.3668 -0.3566 -0.3507 -0.3389 -0.2793 -0.2739 -0.2657 -0.2581 -0.2084 -0.2045 -0.1965 -0.1884 -0.0987 -0.0933 -0.0870 -0.0812 0.1821 0.1846 0.1894 0.1911 0.4378 0.4543 0.4654 0.4752 0.5386 0.5425 0.5585 0.5653 6.0039 6.0042 6.2084 6.2094 7.5986 7.6067 7.6426 7.6519 8.0936 8.1051 8.1638 8.1737 8.6911 8.6974 8.9211 8.9302 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 0.9950 0.9940 0.9915 0.9905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.2021-0.1249 ( 13298 PWs) bands (ev): -27.1568 -27.1568 -27.1511 -27.1511 -27.1351 -27.1351 -27.1294 -27.1294 -23.5138 -23.5137 -23.5127 -23.5127 -23.5029 -23.5028 -23.5017 -23.5016 -21.1039 -21.1037 -21.0995 -21.0993 -21.0874 -21.0872 -21.0829 -21.0827 -18.8117 -18.8116 -18.8111 -18.8110 -18.7417 -18.7416 -18.7410 -18.7410 -10.6525 -10.6480 -10.6367 -10.6335 -10.6040 -10.6009 -10.5941 -10.5903 -9.8125 -9.7956 -9.7438 -9.7311 -9.6871 -9.6807 -9.6201 -9.6017 -9.1588 -9.1548 -9.0816 -9.0772 -9.0500 -9.0445 -8.9863 -8.9835 -4.3729 -4.3685 -4.3595 -4.3558 -4.3260 -4.3242 -4.3122 -4.3099 -4.0696 -4.0554 -4.0454 -4.0329 -4.0161 -4.0084 -4.0025 -3.9885 -3.9101 -3.8995 -3.8922 -3.8871 -3.8526 -3.8392 -3.8341 -3.8247 -2.8884 -2.8797 -2.8381 -2.8298 -2.8126 -2.8034 -2.7682 -2.7600 -2.6820 -2.6718 -2.6566 -2.6494 -2.6087 -2.6000 -2.5823 -2.5798 -0.4450 -0.4371 -0.4287 -0.4218 -0.3393 -0.3348 -0.3202 -0.3137 -0.2808 -0.2697 -0.2639 -0.2541 -0.1558 -0.1517 -0.1435 -0.1373 -0.0926 -0.0870 -0.0822 -0.0754 0.2093 0.2106 0.2115 0.2122 0.4510 0.4626 0.4708 0.4754 0.5304 0.5364 0.5445 0.5506 6.6713 6.6735 6.7857 6.7884 7.1978 7.2036 7.2687 7.2756 8.5537 8.5613 8.5771 8.5875 9.0936 9.1019 9.1486 9.1571 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 0.9645 0.9612 0.9586 0.9563 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2542 ev ! total energy = -819.67926488 Ry Harris-Foulkes estimate = -819.67926488 Ry estimated scf accuracy < 6.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -489.09632971 Ry hartree contribution = 298.29184812 Ry xc contribution = -192.05156761 Ry ewald contribution = -436.82173358 Ry smearing contrib. (-TS) = -0.00148210 Ry convergence has been achieved in 18 iterations Writing output data file RbF3.save init_run : 13.71s CPU 7.43s WALL ( 1 calls) electrons : 452.41s CPU 293.94s WALL ( 1 calls) Called by init_run: wfcinit : 12.60s CPU 6.76s WALL ( 1 calls) potinit : 0.22s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 356.21s CPU 243.68s WALL ( 18 calls) sum_band : 89.52s CPU 46.53s WALL ( 18 calls) v_of_rho : 0.51s CPU 0.26s WALL ( 19 calls) v_h : 0.04s CPU 0.02s WALL ( 19 calls) v_xc : 0.47s CPU 0.24s WALL ( 19 calls) newd : 5.59s CPU 3.17s WALL ( 19 calls) mix_rho : 0.36s CPU 0.19s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.84s CPU 0.42s WALL ( 777 calls) cegterg : 346.72s CPU 238.77s WALL ( 378 calls) Called by sum_band: sum_band:bec : 8.04s CPU 4.07s WALL ( 378 calls) addusdens : 1.96s CPU 1.25s WALL ( 18 calls) Called by *egterg: h_psi : 250.11s CPU 157.40s WALL ( 1119 calls) s_psi : 16.10s CPU 11.05s WALL ( 1119 calls) g_psi : 0.28s CPU 0.15s WALL ( 720 calls) cdiaghg : 57.31s CPU 50.77s WALL ( 1098 calls) cegterg:over : 8.29s CPU 8.23s WALL ( 720 calls) cegterg:upda : 8.15s CPU 5.57s WALL ( 720 calls) cegterg:last : 2.94s CPU 2.96s WALL ( 378 calls) cdiaghg:chol : 2.04s CPU 1.79s WALL ( 1098 calls) cdiaghg:inve : 1.59s CPU 1.40s WALL ( 1098 calls) cdiaghg:para : 3.52s CPU 3.22s WALL ( 2196 calls) Called by h_psi: h_psi:vloc : 216.86s CPU 135.53s WALL ( 1119 calls) h_psi:vnl : 32.62s CPU 21.50s WALL ( 1119 calls) add_vuspsi : 16.43s CPU 10.64s WALL ( 1119 calls) General routines calbec : 27.03s CPU 16.36s WALL ( 1497 calls) fft : 1.46s CPU 0.77s WALL ( 573 calls) ffts : 0.29s CPU 0.14s WALL ( 148 calls) fftw : 274.04s CPU 164.47s WALL ( 590000 calls) interpolate : 0.61s CPU 0.31s WALL ( 148 calls) Parallel routines fft_scatter : 208.62s CPU 128.75s WALL ( 590721 calls) PWSCF : 8m 0.09s CPU 5m18.95s WALL This run was terminated on: 5:56: 5 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=