Program PWSCF v.5.4.0 starts on 22Mar2017 at 7: 6:27 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 64 45 12 4042 2406 350 Max 65 46 13 4049 2440 356 Sum 4649 3293 915 291275 174367 25427 bravais-lattice index = 14 lattice parameter (alat) = 15.4617 a.u. unit-cell volume = 4137.4653 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 259.0000 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)= 15.461738 celldm(2)= 0.941701 celldm(3)= 1.263872 celldm(4)= 0.339887 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 0.941701 0.000000 ) a(3) = ( 0.000000 0.429574 1.188629 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.061908 -0.383777 ) b(3) = ( 0.000000 0.000000 0.841306 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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 Fe 8.00 55.84500 Fe( 1.00) I 7.00 126.90450 I( 1.00) Rb 9.00 85.46780 Rb( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group 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 = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2804352), wk = 0.0416667 k( 3) = ( 0.0000000 0.2654770 -0.0959441), wk = 0.0416667 k( 4) = ( 0.0000000 0.2654770 0.1844910), wk = 0.0416667 k( 5) = ( 0.0000000 0.2654770 -0.3763793), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5309539 0.1918883), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5309539 0.4723234), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0000000 0.2804352), wk = 0.0833333 k( 10) = ( 0.2500000 0.2654770 -0.0959441), wk = 0.0833333 k( 11) = ( 0.2500000 0.2654770 0.1844910), wk = 0.0833333 k( 12) = ( 0.2500000 0.2654770 -0.3763793), wk = 0.0833333 k( 13) = ( 0.2500000 -0.5309539 0.1918883), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5309539 0.4723234), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.2804352), wk = 0.0416667 k( 17) = ( -0.5000000 0.2654770 -0.0959441), wk = 0.0416667 k( 18) = ( -0.5000000 0.2654770 0.1844910), wk = 0.0416667 k( 19) = ( -0.5000000 0.2654770 -0.3763793), wk = 0.0416667 k( 20) = ( -0.5000000 -0.5309539 0.1918883), wk = 0.0208333 k( 21) = ( -0.5000000 -0.5309539 0.4723234), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 11) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 12) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0833333 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 291275 G-vectors FFT dimensions: ( 80, 75, 108) Smooth grid: 174367 G-vectors FFT dimensions: ( 72, 64, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.26 Mb ( 636, 130) NL pseudopotentials 2.31 Mb ( 318, 476) Each V/rho on FFT grid 0.18 Mb ( 12000) Each G-vector array 0.03 Mb ( 4049) G-vector shells 0.03 Mb ( 3961) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.05 Mb ( 636, 520) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 1.89 Mb ( 476, 2, 130) Arrays for rho mixing 1.46 Mb ( 12000, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 107.90690, renormalised to 108.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 12.8 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.30E-04, avg # of iterations = 2.0 total cpu time spent up to now is 49.0 secs total energy = -626.27003700 Ry Harris-Foulkes estimate = -627.03928039 Ry estimated scf accuracy < 0.96383848 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.92E-04, avg # of iterations = 7.3 total cpu time spent up to now is 81.4 secs total energy = -622.82589954 Ry Harris-Foulkes estimate = -631.50493604 Ry estimated scf accuracy < 62.93209792 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.92E-04, avg # of iterations = 5.0 total cpu time spent up to now is 110.2 secs total energy = -626.96395479 Ry Harris-Foulkes estimate = -626.98146082 Ry estimated scf accuracy < 0.08027579 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-05, avg # of iterations = 2.0 total cpu time spent up to now is 127.0 secs total energy = -626.96255491 Ry Harris-Foulkes estimate = -626.98578676 Ry estimated scf accuracy < 0.12910842 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-05, avg # of iterations = 1.0 total cpu time spent up to now is 143.1 secs total energy = -626.97129019 Ry Harris-Foulkes estimate = -626.97742894 Ry estimated scf accuracy < 0.03106173 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-05, avg # of iterations = 1.6 total cpu time spent up to now is 159.3 secs total energy = -626.97345952 Ry Harris-Foulkes estimate = -626.97439774 Ry estimated scf accuracy < 0.00445053 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-06, avg # of iterations = 5.6 total cpu time spent up to now is 180.1 secs total energy = -626.97375713 Ry Harris-Foulkes estimate = -626.97462292 Ry estimated scf accuracy < 0.00437377 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-06, avg # of iterations = 1.0 total cpu time spent up to now is 196.1 secs total energy = -626.97414029 Ry Harris-Foulkes estimate = -626.97428157 Ry estimated scf accuracy < 0.00060746 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-07, avg # of iterations = 1.7 total cpu time spent up to now is 212.4 secs total energy = -626.97421211 Ry Harris-Foulkes estimate = -626.97424137 Ry estimated scf accuracy < 0.00014882 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-07, avg # of iterations = 2.0 total cpu time spent up to now is 228.9 secs total energy = -626.97422780 Ry Harris-Foulkes estimate = -626.97424140 Ry estimated scf accuracy < 0.00006149 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-08, avg # of iterations = 1.1 total cpu time spent up to now is 244.8 secs total energy = -626.97423606 Ry Harris-Foulkes estimate = -626.97423935 Ry estimated scf accuracy < 0.00001372 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 2.8 total cpu time spent up to now is 262.9 secs total energy = -626.97423813 Ry Harris-Foulkes estimate = -626.97423870 Ry estimated scf accuracy < 0.00000277 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-09, avg # of iterations = 2.0 total cpu time spent up to now is 279.8 secs total energy = -626.97423848 Ry Harris-Foulkes estimate = -626.97423865 Ry estimated scf accuracy < 0.00000070 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.46E-10, avg # of iterations = 2.8 total cpu time spent up to now is 299.6 secs total energy = -626.97423845 Ry Harris-Foulkes estimate = -626.97423877 Ry estimated scf accuracy < 0.00000124 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.46E-10, avg # of iterations = 1.8 total cpu time spent up to now is 316.1 secs total energy = -626.97423857 Ry Harris-Foulkes estimate = -626.97423867 Ry estimated scf accuracy < 0.00000062 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-10, avg # of iterations = 2.0 total cpu time spent up to now is 333.3 secs total energy = -626.97423862 Ry Harris-Foulkes estimate = -626.97423865 Ry estimated scf accuracy < 0.00000015 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-10, avg # of iterations = 2.0 total cpu time spent up to now is 350.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21807 PWs) bands (ev): -23.7299 -23.7299 -23.7295 -23.7295 -23.4344 -23.4344 -23.4326 -23.4326 -9.3457 -9.3457 -9.3182 -9.3182 -9.0546 -9.0546 -9.0292 -9.0292 -9.0134 -9.0134 -8.9817 -8.9817 -8.9653 -8.9653 -8.9308 -8.9308 -8.3942 -8.3942 -8.3802 -8.3802 -8.1116 -8.1116 -8.1034 -8.1034 -7.5458 -7.5458 -7.5428 -7.5428 -7.5275 -7.5275 -7.5188 -7.5188 -7.2744 -7.2744 -7.2643 -7.2643 -7.2523 -7.2523 -7.2244 -7.2244 -0.9950 -0.9950 -0.9039 -0.9039 -0.3382 -0.3382 -0.1850 -0.1850 -0.0894 -0.0894 -0.0603 -0.0603 0.0651 0.0651 0.4098 0.4098 0.5470 0.5470 0.5828 0.5828 0.7313 0.7313 0.7732 0.7732 0.7873 0.7873 0.9000 0.9000 0.9302 0.9302 0.9854 0.9854 1.1181 1.1181 1.2718 1.2718 1.3340 1.3340 1.4197 1.4197 1.5891 1.5891 1.6421 1.6421 1.7821 1.7821 1.8111 1.8111 3.2274 3.2274 3.2992 3.2992 3.3136 3.3136 3.3856 3.3856 3.5441 3.5441 3.6401 3.6401 3.6442 3.6442 3.7927 3.7927 3.8564 3.8564 3.9349 3.9349 5.7530 5.7530 7.0499 7.0499 7.1068 7.1068 7.4436 7.4436 7.5833 7.5833 7.5875 7.5875 7.6775 7.6775 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 0.9981 0.9981 0.3127 0.3127 0.2520 0.2520 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2804 ( 21781 PWs) bands (ev): -23.7299 -23.7299 -23.7295 -23.7295 -23.4344 -23.4344 -23.4326 -23.4326 -9.3550 -9.3549 -9.3266 -9.3261 -9.0528 -9.0481 -9.0291 -9.0225 -9.0018 -8.9964 -8.9714 -8.9635 -8.9586 -8.9549 -8.9535 -8.9473 -8.3967 -8.3947 -8.3789 -8.3755 -8.1153 -8.1141 -8.1060 -8.1050 -7.5467 -7.5452 -7.5436 -7.5422 -7.5262 -7.5250 -7.5201 -7.5181 -7.2756 -7.2753 -7.2641 -7.2638 -7.2568 -7.2562 -7.2284 -7.2281 -0.9825 -0.9818 -0.9359 -0.9351 -0.2827 -0.2794 -0.1998 -0.1979 -0.0744 -0.0697 -0.0094 -0.0070 0.1346 0.1384 0.3361 0.3419 0.5444 0.5476 0.6067 0.6134 0.6778 0.6804 0.6888 0.7075 0.8345 0.8371 0.8521 0.8765 0.9601 0.9647 1.0542 1.0617 1.1010 1.1118 1.1930 1.2041 1.3246 1.3335 1.4162 1.4235 1.5744 1.5822 1.6344 1.6445 1.7192 1.7278 1.7822 1.7896 3.2479 3.2489 3.2889 3.2912 3.3265 3.3295 3.3721 3.3737 3.5315 3.5317 3.5825 3.5839 3.6852 3.6876 3.7433 3.7463 3.8645 3.8661 3.9184 3.9196 6.2697 6.2704 7.0964 7.0987 7.1988 7.2013 7.4048 7.4068 7.4222 7.4244 7.6722 7.6725 7.8431 7.8475 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 0.9992 0.9992 0.9691 0.9660 0.0163 0.0137 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2655-0.0959 ( 21789 PWs) bands (ev): -23.7298 -23.7298 -23.7295 -23.7295 -23.4344 -23.4344 -23.4326 -23.4326 -9.3449 -9.3447 -9.3086 -9.3083 -9.1057 -9.1014 -9.0322 -9.0263 -9.0204 -9.0176 -8.9745 -8.9731 -8.9421 -8.9416 -8.9304 -8.9299 -8.3951 -8.3925 -8.3843 -8.3808 -8.1132 -8.1098 -8.0986 -8.0927 -7.5466 -7.5454 -7.5421 -7.5399 -7.5297 -7.5269 -7.5221 -7.5196 -7.2731 -7.2711 -7.2571 -7.2550 -7.2507 -7.2493 -7.2210 -7.2203 -1.0079 -1.0072 -0.9132 -0.9121 -0.2640 -0.2587 -0.1648 -0.1634 -0.0819 -0.0795 -0.0691 -0.0650 0.0291 0.0350 0.3412 0.3445 0.5008 0.5072 0.5889 0.5962 0.6977 0.7007 0.7356 0.7465 0.8464 0.8582 0.9263 0.9321 0.9616 0.9839 1.0082 1.0260 1.1231 1.1392 1.2250 1.2457 1.2559 1.2604 1.3771 1.3857 1.5443 1.5509 1.6876 1.7016 1.7655 1.7775 1.8464 1.8527 3.2437 3.2462 3.2945 3.2971 3.3288 3.3300 3.3873 3.3883 3.5600 3.5607 3.6072 3.6084 3.6522 3.6555 3.7182 3.7189 3.8476 3.8501 3.9167 3.9183 6.2532 6.2536 6.7494 6.7502 7.0866 7.0881 7.4889 7.4891 7.6477 7.6529 7.7043 7.7093 7.7637 7.7672 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 0.9939 0.9936 0.8366 0.8234 0.1580 0.1281 0.0015 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2655 0.1845 ( 21821 PWs) bands (ev): -23.7298 -23.7298 -23.7295 -23.7295 -23.4344 -23.4344 -23.4326 -23.4326 -9.3413 -9.3410 -9.2983 -9.2972 -9.0773 -9.0740 -9.0645 -9.0632 -9.0032 -9.0022 -8.9831 -8.9794 -8.9580 -8.9540 -8.9474 -8.9441 -8.3915 -8.3900 -8.3783 -8.3748 -8.1148 -8.1109 -8.0972 -8.0910 -7.5467 -7.5450 -7.5413 -7.5389 -7.5248 -7.5218 -7.5191 -7.5173 -7.2741 -7.2715 -7.2570 -7.2553 -7.2533 -7.2528 -7.2210 -7.2203 -0.9560 -0.9553 -0.9178 -0.9169 -0.2575 -0.2551 -0.1873 -0.1852 -0.1006 -0.0937 -0.0584 -0.0566 0.0783 0.0813 0.2936 0.3027 0.4792 0.4906 0.5774 0.5855 0.6591 0.6613 0.7010 0.7180 0.8344 0.8438 0.8750 0.8914 0.9245 0.9428 1.0366 1.0552 1.1180 1.1308 1.2465 1.2537 1.2803 1.2960 1.3649 1.3742 1.6447 1.6572 1.6697 1.6829 1.7575 1.7637 1.8692 1.8745 3.2582 3.2587 3.3247 3.3262 3.3283 3.3305 3.3465 3.3490 3.5366 3.5376 3.5737 3.5747 3.6708 3.6750 3.7222 3.7240 3.8828 3.8850 3.8914 3.8932 6.4019 6.4029 7.0637 7.0649 7.2663 7.2684 7.3677 7.3721 7.5614 7.5631 7.6398 7.6404 7.7219 7.7234 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 0.9989 0.9988 0.9836 0.9823 0.0455 0.0338 0.0011 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2655-0.3764 ( 21811 PWs) bands (ev): -23.7298 -23.7298 -23.7295 -23.7295 -23.4344 -23.4344 -23.4326 -23.4326 -9.3509 -9.3506 -9.3129 -9.3124 -9.0985 -9.0956 -9.0293 -9.0251 -9.0008 -8.9989 -8.9769 -8.9718 -8.9571 -8.9518 -8.9335 -8.9318 -8.3958 -8.3921 -8.3804 -8.3773 -8.1160 -8.1122 -8.0997 -8.0933 -7.5463 -7.5453 -7.5421 -7.5403 -7.5278 -7.5230 -7.5222 -7.5187 -7.2743 -7.2722 -7.2571 -7.2555 -7.2529 -7.2527 -7.2240 -7.2238 -1.0090 -1.0084 -0.9097 -0.9082 -0.2145 -0.2099 -0.1646 -0.1629 -0.0882 -0.0837 -0.0265 -0.0200 0.1162 0.1214 0.2424 0.2464 0.4654 0.4747 0.6194 0.6295 0.6597 0.6643 0.7501 0.7641 0.8076 0.8173 0.8748 0.8943 0.9761 0.9838 1.0072 1.0125 1.1352 1.1601 1.2236 1.2365 1.2456 1.2525 1.3590 1.3628 1.5437 1.5577 1.6968 1.7188 1.7656 1.7706 1.8237 1.8338 3.2783 3.2812 3.2944 3.2981 3.3074 3.3113 3.3805 3.3817 3.5145 3.5159 3.5735 3.5744 3.6863 3.6913 3.7186 3.7236 3.8454 3.8491 3.9192 3.9213 6.7820 6.7823 6.9935 6.9961 7.0801 7.0814 7.2522 7.2532 7.4188 7.4206 7.7436 7.7445 7.8087 7.8175 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 0.9998 0.9998 0.9839 0.9827 0.0150 0.0104 0.0014 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5310 0.1919 ( 21816 PWs) bands (ev): -23.7297 -23.7297 -23.7297 -23.7297 -23.4344 -23.4344 -23.4327 -23.4327 -9.3402 -9.3402 -9.3030 -9.3030 -9.1348 -9.1348 -9.0372 -9.0372 -9.0209 -9.0209 -8.9662 -8.9662 -8.9340 -8.9340 -8.9267 -8.9267 -8.3935 -8.3935 -8.3849 -8.3849 -8.1086 -8.1086 -8.0906 -8.0906 -7.5456 -7.5456 -7.5409 -7.5409 -7.5263 -7.5263 -7.5245 -7.5245 -7.2697 -7.2697 -7.2496 -7.2496 -7.2462 -7.2462 -7.2164 -7.2164 -1.0032 -1.0032 -0.9450 -0.9450 -0.1660 -0.1660 -0.1304 -0.1304 -0.0943 -0.0943 -0.0772 -0.0772 0.1196 0.1196 0.1667 0.1667 0.4681 0.4681 0.5808 0.5808 0.7157 0.7157 0.8027 0.8027 0.8711 0.8711 0.9069 0.9069 0.9772 0.9772 0.9965 0.9965 1.0718 1.0718 1.2261 1.2261 1.2557 1.2557 1.3443 1.3443 1.4645 1.4645 1.7656 1.7656 1.8495 1.8495 1.8567 1.8567 3.2810 3.2810 3.2924 3.2924 3.3293 3.3293 3.3807 3.3807 3.5427 3.5427 3.6134 3.6134 3.6460 3.6460 3.6863 3.6863 3.8362 3.8362 3.9149 3.9149 6.6269 6.6269 6.8736 6.8736 7.0478 7.0478 7.3451 7.3451 7.5629 7.5629 7.6057 7.6057 7.6466 7.6466 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 0.9983 0.9983 0.7638 0.7638 0.2280 0.2280 0.0150 0.0150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5310 0.4723 ( 21839 PWs) bands (ev): -23.7297 -23.7297 -23.7297 -23.7297 -23.4344 -23.4344 -23.4327 -23.4327 -9.3316 -9.3311 -9.2866 -9.2864 -9.1210 -9.1191 -9.0696 -9.0670 -9.0022 -9.0000 -8.9822 -8.9815 -8.9566 -8.9543 -8.9372 -8.9368 -8.3886 -8.3876 -8.3802 -8.3784 -8.1092 -8.1090 -8.0887 -8.0882 -7.5457 -7.5451 -7.5395 -7.5392 -7.5230 -7.5218 -7.5201 -7.5195 -7.2704 -7.2704 -7.2510 -7.2503 -7.2482 -7.2471 -7.2159 -7.2156 -0.9764 -0.9761 -0.8991 -0.8988 -0.1823 -0.1806 -0.1473 -0.1440 -0.1105 -0.1072 -0.0679 -0.0666 0.0825 0.0859 0.1595 0.1616 0.4556 0.4585 0.5272 0.5344 0.6771 0.6902 0.7640 0.7730 0.8342 0.8550 0.8951 0.8968 0.9193 0.9339 0.9987 1.0025 1.1189 1.1222 1.2104 1.2179 1.2717 1.2812 1.3554 1.3603 1.5686 1.5779 1.7680 1.7729 1.8373 1.8398 1.8845 1.8930 3.2853 3.2858 3.3007 3.3025 3.3461 3.3481 3.3604 3.3620 3.5069 3.5083 3.5774 3.5784 3.6663 3.6721 3.6961 3.7026 3.8489 3.8514 3.9081 3.9104 6.9195 6.9212 7.0059 7.0065 7.2852 7.2868 7.3347 7.3366 7.4744 7.4840 7.5550 7.5719 7.5814 7.5899 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 0.9999 0.9999 0.9786 0.9771 0.0624 0.0415 0.0074 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 21817 PWs) bands (ev): -23.7298 -23.7298 -23.7295 -23.7295 -23.4342 -23.4342 -23.4329 -23.4329 -9.3177 -9.3175 -9.2835 -9.2826 -9.1061 -9.1060 -9.0592 -9.0577 -8.9988 -8.9985 -8.9811 -8.9803 -8.9655 -8.9641 -8.9560 -8.9547 -8.3880 -8.3877 -8.3786 -8.3741 -8.1103 -8.1101 -8.1069 -8.1010 -7.5451 -7.5434 -7.5361 -7.5350 -7.5276 -7.5257 -7.5178 -7.5157 -7.2702 -7.2699 -7.2636 -7.2612 -7.2518 -7.2508 -7.2296 -7.2288 -0.9030 -0.9014 -0.8180 -0.8154 -0.3003 -0.2975 -0.1409 -0.1337 -0.0835 -0.0815 -0.0702 -0.0683 0.0536 0.0617 0.3491 0.3568 0.5060 0.5103 0.6006 0.6104 0.6975 0.6991 0.7605 0.7709 0.8130 0.8164 0.8929 0.8983 0.9446 0.9716 1.0273 1.0402 1.0763 1.0879 1.1977 1.2018 1.2914 1.2936 1.3780 1.3860 1.4551 1.4629 1.5654 1.5706 1.6958 1.7039 1.7769 1.7793 3.2625 3.2660 3.3014 3.3047 3.3180 3.3217 3.3511 3.3563 3.5756 3.5757 3.6196 3.6205 3.6688 3.6709 3.7163 3.7195 3.7912 3.7920 3.8204 3.8213 6.1472 6.1473 7.2122 7.2122 7.2434 7.2439 7.4407 7.4412 7.5678 7.5701 7.6891 7.6898 7.9193 7.9282 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 0.9812 0.9810 0.6726 0.6584 0.0525 0.0452 0.0017 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2804 ( 21796 PWs) bands (ev): -23.7298 -23.7298 -23.7295 -23.7295 -23.4342 -23.4342 -23.4329 -23.4329 -9.3238 -9.3237 -9.2962 -9.2953 -9.1023 -9.1007 -9.0640 -9.0619 -9.0054 -9.0039 -8.9782 -8.9771 -8.9544 -8.9537 -8.9326 -8.9314 -8.3916 -8.3901 -8.3791 -8.3743 -8.1133 -8.1126 -8.1087 -8.1022 -7.5453 -7.5434 -7.5375 -7.5369 -7.5269 -7.5261 -7.5187 -7.5173 -7.2705 -7.2703 -7.2634 -7.2610 -7.2543 -7.2531 -7.2323 -7.2314 -0.8851 -0.8842 -0.8306 -0.8288 -0.2696 -0.2674 -0.1316 -0.1284 -0.0748 -0.0676 -0.0078 -0.0029 0.0969 0.1041 0.2763 0.2843 0.5056 0.5065 0.6260 0.6334 0.6641 0.6880 0.7137 0.7225 0.7945 0.8103 0.8599 0.8753 0.9334 0.9459 1.0436 1.0522 1.0811 1.0961 1.1626 1.1663 1.2782 1.2864 1.3811 1.3878 1.4647 1.4722 1.5507 1.5591 1.7050 1.7101 1.7611 1.7683 3.2759 3.2774 3.3031 3.3065 3.3144 3.3183 3.3379 3.3421 3.5602 3.5615 3.5860 3.5870 3.6794 3.6830 3.7294 3.7327 3.7785 3.7816 3.8283 3.8310 6.5650 6.5656 7.2778 7.2795 7.3407 7.3437 7.5245 7.5282 7.5422 7.5466 7.6177 7.6257 7.9126 7.9181 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 0.9938 0.9932 0.9606 0.9577 0.0248 0.0191 0.0006 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2655-0.0959 ( 21765 PWs) bands (ev): -23.7298 -23.7298 -23.7296 -23.7296 -23.4341 -23.4341 -23.4329 -23.4329 -9.3178 -9.3173 -9.2717 -9.2707 -9.1437 -9.1418 -9.0412 -9.0386 -9.0269 -9.0241 -8.9870 -8.9862 -8.9621 -8.9613 -8.9304 -8.9300 -8.3900 -8.3873 -8.3813 -8.3768 -8.1110 -8.1085 -8.0994 -8.0941 -7.5447 -7.5432 -7.5385 -7.5367 -7.5277 -7.5235 -7.5196 -7.5155 -7.2669 -7.2656 -7.2561 -7.2547 -7.2491 -7.2471 -7.2271 -7.2245 -0.9054 -0.9039 -0.8071 -0.8048 -0.2684 -0.2649 -0.1377 -0.1325 -0.0823 -0.0800 -0.0553 -0.0508 0.0251 0.0310 0.2939 0.2967 0.4888 0.4937 0.5931 0.5993 0.6722 0.6776 0.7623 0.7667 0.8233 0.8380 0.9057 0.9091 0.9950 1.0121 1.0519 1.0579 1.0808 1.1033 1.1427 1.1530 1.2296 1.2392 1.3226 1.3254 1.4997 1.5075 1.6168 1.6272 1.6815 1.6882 1.7862 1.7919 3.2751 3.2843 3.2929 3.3008 3.3473 3.3485 3.3584 3.3634 3.5785 3.5795 3.6069 3.6084 3.6727 3.6765 3.7102 3.7119 3.7435 3.7465 3.8158 3.8177 6.5249 6.5253 6.9274 6.9281 7.2783 7.2819 7.4189 7.4206 7.5236 7.5264 7.7441 7.7469 7.8854 7.8918 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 0.9768 0.9750 0.8396 0.8243 0.0397 0.0305 0.0026 0.0023 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 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 0.2655 0.1845 ( 21798 PWs) bands (ev): -23.7298 -23.7298 -23.7296 -23.7296 -23.4341 -23.4341 -23.4329 -23.4329 -9.3099 -9.3096 -9.2653 -9.2642 -9.1096 -9.1087 -9.0709 -9.0691 -9.0312 -9.0294 -8.9991 -8.9968 -8.9635 -8.9625 -8.9448 -8.9436 -8.3866 -8.3842 -8.3763 -8.3717 -8.1110 -8.1083 -8.0972 -8.0916 -7.5441 -7.5429 -7.5366 -7.5345 -7.5256 -7.5213 -7.5174 -7.5134 -7.2676 -7.2660 -7.2566 -7.2552 -7.2509 -7.2488 -7.2269 -7.2244 -0.8580 -0.8571 -0.8078 -0.8069 -0.2623 -0.2605 -0.1484 -0.1434 -0.0999 -0.0939 -0.0606 -0.0564 0.0593 0.0604 0.2379 0.2478 0.4759 0.4857 0.5824 0.5885 0.6583 0.6686 0.7391 0.7443 0.8294 0.8369 0.8809 0.8948 0.9480 0.9615 1.0225 1.0421 1.0997 1.1152 1.1769 1.1857 1.2546 1.2650 1.3230 1.3286 1.5427 1.5592 1.6016 1.6101 1.6919 1.6997 1.7891 1.7952 3.2913 3.2952 3.3127 3.3141 3.3276 3.3334 3.3542 3.3572 3.5538 3.5549 3.5818 3.5831 3.6650 3.6706 3.7068 3.7086 3.7712 3.7720 3.8102 3.8111 6.6906 6.6913 7.2447 7.2473 7.3829 7.3839 7.5863 7.5874 7.6809 7.6875 7.7687 7.7783 7.8267 7.8320 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 0.9961 0.9958 0.9706 0.9678 0.0682 0.0460 0.0034 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2655-0.3764 ( 21805 PWs) bands (ev): -23.7298 -23.7298 -23.7296 -23.7296 -23.4341 -23.4341 -23.4329 -23.4329 -9.3186 -9.3182 -9.2830 -9.2825 -9.1295 -9.1279 -9.0568 -9.0546 -9.0233 -9.0190 -8.9972 -8.9962 -8.9430 -8.9425 -8.9243 -8.9231 -8.3917 -8.3889 -8.3799 -8.3761 -8.1135 -8.1111 -8.0995 -8.0936 -7.5452 -7.5432 -7.5398 -7.5373 -7.5273 -7.5232 -7.5190 -7.5154 -7.2672 -7.2660 -7.2563 -7.2550 -7.2508 -7.2488 -7.2292 -7.2267 -0.8962 -0.8953 -0.7962 -0.7940 -0.2328 -0.2291 -0.1216 -0.1173 -0.0797 -0.0717 -0.0256 -0.0199 0.0680 0.0775 0.1997 0.2047 0.4610 0.4695 0.6249 0.6291 0.6634 0.6703 0.7443 0.7584 0.7917 0.7966 0.8617 0.8769 0.9392 0.9535 1.0191 1.0308 1.1226 1.1376 1.1782 1.1798 1.2343 1.2382 1.3220 1.3265 1.5261 1.5286 1.5978 1.6177 1.6858 1.6963 1.7764 1.7865 3.2865 3.2908 3.3026 3.3052 3.3347 3.3403 3.3458 3.3501 3.5533 3.5547 3.5974 3.5982 3.6781 3.6845 3.7094 3.7132 3.7622 3.7667 3.8081 3.8110 6.9892 6.9901 7.1768 7.1781 7.2837 7.2850 7.3754 7.3763 7.5425 7.5435 7.7185 7.7216 7.8339 7.8360 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 0.9963 0.9959 0.9133 0.9081 0.0271 0.0171 0.0028 0.0021 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5310 0.1919 ( 21794 PWs) bands (ev): -23.7297 -23.7297 -23.7297 -23.7297 -23.4341 -23.4341 -23.4329 -23.4329 -9.3148 -9.3140 -9.2640 -9.2627 -9.1691 -9.1678 -9.0495 -9.0481 -9.0191 -9.0187 -8.9945 -8.9935 -8.9582 -8.9574 -8.9210 -8.9203 -8.3914 -8.3878 -8.3832 -8.3797 -8.1076 -8.1048 -8.0942 -8.0913 -7.5456 -7.5453 -7.5381 -7.5361 -7.5266 -7.5260 -7.5183 -7.5162 -7.2638 -7.2637 -7.2492 -7.2487 -7.2439 -7.2433 -7.2238 -7.2195 -0.8921 -0.8917 -0.8191 -0.8178 -0.2159 -0.2121 -0.1107 -0.1081 -0.0915 -0.0906 -0.0657 -0.0537 0.0791 0.0818 0.1420 0.1433 0.4620 0.4621 0.5865 0.5874 0.7084 0.7160 0.7370 0.7394 0.8666 0.8767 0.9318 0.9366 0.9748 0.9749 1.0114 1.0277 1.0773 1.0830 1.1369 1.1468 1.2567 1.2612 1.2802 1.2903 1.4745 1.4765 1.6758 1.6920 1.7150 1.7174 1.7753 1.7797 3.2906 3.2922 3.3182 3.3187 3.3505 3.3551 3.3766 3.3767 3.5575 3.5584 3.6166 3.6172 3.6621 3.6646 3.6918 3.6922 3.7350 3.7354 3.8044 3.8056 6.8203 6.8212 6.9942 6.9946 7.1466 7.1474 7.5074 7.5074 7.6005 7.6012 7.6503 7.6541 7.7019 7.7021 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 0.9949 0.9946 0.7196 0.7107 0.0829 0.0699 0.0101 0.0098 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5310 0.4723 ( 21802 PWs) bands (ev): -23.7297 -23.7297 -23.7297 -23.7297 -23.4341 -23.4341 -23.4329 -23.4329 -9.2991 -9.2986 -9.2533 -9.2529 -9.1415 -9.1399 -9.0703 -9.0672 -9.0377 -9.0339 -9.0145 -9.0130 -8.9560 -8.9555 -8.9397 -8.9392 -8.3861 -8.3830 -8.3773 -8.3743 -8.1065 -8.1037 -8.0912 -8.0879 -7.5451 -7.5447 -7.5353 -7.5327 -7.5247 -7.5245 -7.5148 -7.5124 -7.2640 -7.2637 -7.2504 -7.2495 -7.2452 -7.2446 -7.2232 -7.2191 -0.8622 -0.8616 -0.7814 -0.7802 -0.2251 -0.2222 -0.1440 -0.1368 -0.0941 -0.0920 -0.0698 -0.0650 0.0563 0.0600 0.1230 0.1254 0.4449 0.4489 0.5750 0.5793 0.6812 0.6914 0.7545 0.7629 0.8282 0.8374 0.8838 0.8929 0.9463 0.9519 1.0220 1.0332 1.1062 1.1141 1.1665 1.1746 1.2293 1.2334 1.3110 1.3189 1.5457 1.5526 1.6641 1.6761 1.7277 1.7350 1.7773 1.7836 3.2958 3.2974 3.3178 3.3253 3.3390 3.3472 3.3850 3.3861 3.5415 3.5425 3.5869 3.5878 3.6548 3.6615 3.6884 3.6928 3.7582 3.7622 3.7903 3.7933 7.1476 7.1494 7.2223 7.2228 7.3124 7.3148 7.4807 7.4820 7.6348 7.6390 7.7079 7.7094 7.8219 7.8271 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 0.9984 0.9983 0.9578 0.9552 0.1337 0.0864 0.0129 0.0094 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 21802 PWs) bands (ev): -23.7297 -23.7297 -23.7297 -23.7297 -23.4335 -23.4335 -23.4335 -23.4335 -9.2567 -9.2567 -9.2562 -9.2562 -9.1305 -9.1305 -9.1288 -9.1288 -8.9959 -8.9959 -8.9951 -8.9951 -8.9641 -8.9641 -8.9627 -8.9627 -8.3787 -8.3787 -8.3756 -8.3756 -8.1087 -8.1087 -8.1045 -8.1045 -7.5382 -7.5382 -7.5365 -7.5365 -7.5185 -7.5185 -7.5183 -7.5183 -7.2642 -7.2642 -7.2628 -7.2628 -7.2424 -7.2424 -7.2410 -7.2410 -0.7700 -0.7700 -0.7662 -0.7662 -0.1937 -0.1937 -0.1921 -0.1921 -0.0487 -0.0487 -0.0464 -0.0464 0.1892 0.1892 0.1931 0.1931 0.5355 0.5355 0.5469 0.5469 0.7024 0.7024 0.7232 0.7232 0.8595 0.8595 0.8627 0.8627 0.9864 0.9864 0.9870 0.9870 1.0998 1.0998 1.1041 1.1041 1.2407 1.2407 1.2535 1.2535 1.4283 1.4283 1.4310 1.4310 1.7261 1.7261 1.7344 1.7344 3.2984 3.2984 3.3086 3.3086 3.3272 3.3272 3.3386 3.3386 3.5623 3.5623 3.5623 3.5623 3.6639 3.6639 3.6651 3.6651 3.7855 3.7855 3.7856 3.7856 6.9105 6.9105 6.9109 6.9109 7.3318 7.3318 7.3321 7.3321 7.6508 7.6508 7.6514 7.6514 8.1730 8.1732 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 0.9928 0.9928 0.9928 0.9928 0.0736 0.0736 0.0674 0.0674 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2804 ( 21814 PWs) bands (ev): -23.7297 -23.7297 -23.7297 -23.7297 -23.4335 -23.4335 -23.4335 -23.4335 -9.2641 -9.2641 -9.2631 -9.2631 -9.1423 -9.1423 -9.1403 -9.1403 -8.9934 -8.9934 -8.9916 -8.9916 -8.9406 -8.9406 -8.9382 -8.9382 -8.3829 -8.3829 -8.3792 -8.3792 -8.1103 -8.1103 -8.1061 -8.1061 -7.5390 -7.5390 -7.5371 -7.5371 -7.5217 -7.5217 -7.5207 -7.5207 -7.2644 -7.2644 -7.2627 -7.2627 -7.2432 -7.2432 -7.2418 -7.2418 -0.7477 -0.7477 -0.7444 -0.7444 -0.1691 -0.1691 -0.1624 -0.1624 -0.0415 -0.0415 -0.0077 -0.0077 0.1236 0.1236 0.1702 0.1702 0.5546 0.5546 0.5688 0.5688 0.6983 0.6983 0.7222 0.7222 0.8129 0.8129 0.8276 0.8276 0.9365 0.9365 0.9669 0.9669 1.0540 1.0540 1.0613 1.0613 1.2490 1.2490 1.2654 1.2654 1.4230 1.4230 1.5091 1.5091 1.7259 1.7259 1.7625 1.7625 3.2932 3.2932 3.2988 3.2988 3.3301 3.3301 3.3354 3.3354 3.5498 3.5498 3.5539 3.5539 3.6651 3.6651 3.6944 3.6944 3.7731 3.7731 3.7997 3.7997 7.1274 7.1274 7.1393 7.1393 7.4618 7.4618 7.4868 7.4868 7.5966 7.5966 7.6108 7.6108 8.1080 8.1103 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 0.9971 0.9971 0.9961 0.9961 0.0675 0.0675 0.0084 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2655-0.0959 ( 21788 PWs) bands (ev): -23.7297 -23.7297 -23.7297 -23.7297 -23.4335 -23.4335 -23.4335 -23.4335 -9.2548 -9.2548 -9.2539 -9.2539 -9.1365 -9.1365 -9.1346 -9.1346 -9.0170 -9.0170 -9.0133 -9.0133 -8.9478 -8.9478 -8.9417 -8.9417 -8.3817 -8.3817 -8.3777 -8.3777 -8.1070 -8.1070 -8.0988 -8.0988 -7.5421 -7.5421 -7.5350 -7.5350 -7.5220 -7.5220 -7.5143 -7.5143 -7.2580 -7.2580 -7.2560 -7.2560 -7.2424 -7.2424 -7.2358 -7.2358 -0.7490 -0.7490 -0.7376 -0.7376 -0.1999 -0.1999 -0.1849 -0.1849 -0.0602 -0.0602 -0.0377 -0.0377 0.1256 0.1256 0.1407 0.1407 0.5343 0.5343 0.5475 0.5475 0.6951 0.6951 0.7509 0.7509 0.8369 0.8369 0.9090 0.9090 0.9242 0.9242 1.0079 1.0079 1.0980 1.0980 1.1164 1.1164 1.1706 1.1706 1.2535 1.2535 1.4593 1.4593 1.4863 1.4863 1.6879 1.6879 1.7695 1.7695 3.2963 3.2963 3.3046 3.3046 3.3606 3.3606 3.3666 3.3666 3.5678 3.5678 3.5706 3.5706 3.6651 3.6651 3.6769 3.6769 3.7504 3.7504 3.7572 3.7572 6.9845 6.9845 6.9916 6.9916 7.3294 7.3294 7.3326 7.3326 7.6004 7.6004 7.6163 7.6163 8.1052 8.1054 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 0.9893 0.9893 0.9869 0.9869 0.0676 0.0676 0.0296 0.0296 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2655 0.1845 ( 21810 PWs) bands (ev): -23.7297 -23.7297 -23.7297 -23.7297 -23.4335 -23.4335 -23.4335 -23.4335 -9.2424 -9.2424 -9.2421 -9.2421 -9.1306 -9.1306 -9.1236 -9.1236 -9.0385 -9.0385 -9.0319 -9.0319 -8.9546 -8.9546 -8.9501 -8.9501 -8.3782 -8.3782 -8.3736 -8.3736 -8.1049 -8.1049 -8.0961 -8.0961 -7.5401 -7.5401 -7.5338 -7.5338 -7.5205 -7.5205 -7.5139 -7.5139 -7.2588 -7.2588 -7.2572 -7.2572 -7.2422 -7.2422 -7.2356 -7.2356 -0.7273 -0.7273 -0.7119 -0.7119 -0.1900 -0.1900 -0.1729 -0.1729 -0.0775 -0.0775 -0.0690 -0.0690 0.0958 0.0958 0.1298 0.1298 0.5288 0.5288 0.5618 0.5618 0.7072 0.7072 0.7219 0.7219 0.8187 0.8187 0.8864 0.8864 0.9240 0.9240 1.0025 1.0025 1.0684 1.0684 1.1276 1.1276 1.2172 1.2172 1.2699 1.2699 1.4494 1.4494 1.5396 1.5396 1.6893 1.6893 1.7251 1.7251 3.2996 3.2996 3.3086 3.3086 3.3608 3.3608 3.3705 3.3705 3.5479 3.5479 3.5502 3.5502 3.6396 3.6396 3.6868 3.6868 3.7337 3.7337 3.7768 3.7768 7.2026 7.2026 7.2077 7.2077 7.6042 7.6042 7.6380 7.6380 7.7341 7.7342 7.7599 7.7599 8.1817 8.1818 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 0.9975 0.9975 0.9970 0.9970 0.3215 0.3215 0.0145 0.0145 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2655-0.3764 ( 21806 PWs) bands (ev): -23.7297 -23.7297 -23.7297 -23.7297 -23.4335 -23.4335 -23.4335 -23.4335 -9.2548 -9.2548 -9.2538 -9.2538 -9.1482 -9.1482 -9.1472 -9.1472 -9.0130 -9.0130 -9.0116 -9.0116 -8.9316 -8.9316 -8.9306 -8.9306 -8.3847 -8.3847 -8.3789 -8.3789 -8.1096 -8.1096 -8.0974 -8.0974 -7.5425 -7.5425 -7.5364 -7.5364 -7.5238 -7.5238 -7.5148 -7.5148 -7.2582 -7.2582 -7.2562 -7.2562 -7.2425 -7.2425 -7.2368 -7.2368 -0.7255 -0.7255 -0.7052 -0.7052 -0.1845 -0.1845 -0.1501 -0.1501 -0.0494 -0.0494 -0.0323 -0.0323 0.0748 0.0748 0.0973 0.0973 0.5256 0.5256 0.6109 0.6109 0.6772 0.6772 0.7174 0.7174 0.7868 0.7868 0.8373 0.8373 0.9527 0.9527 0.9920 0.9920 1.0156 1.0156 1.1492 1.1492 1.1828 1.1828 1.2894 1.2894 1.4991 1.4991 1.5287 1.5287 1.6615 1.6615 1.7647 1.7647 3.2863 3.2863 3.2946 3.2946 3.3588 3.3588 3.3721 3.3721 3.5702 3.5702 3.5817 3.5817 3.6735 3.6735 3.6780 3.6780 3.7403 3.7403 3.7450 3.7450 7.2985 7.2985 7.3088 7.3088 7.4256 7.4256 7.4314 7.4314 7.6175 7.6175 7.6210 7.6211 8.0370 8.0432 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 0.9873 0.9873 0.9708 0.9708 0.0376 0.0376 0.0273 0.0273 0.0003 0.0003 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5310 0.1919 ( 21764 PWs) bands (ev): -23.7297 -23.7297 -23.7297 -23.7297 -23.4335 -23.4335 -23.4335 -23.4335 -9.2536 -9.2536 -9.2522 -9.2522 -9.1431 -9.1431 -9.1408 -9.1408 -9.0222 -9.0222 -9.0220 -9.0220 -8.9381 -8.9381 -8.9373 -8.9373 -8.3845 -8.3845 -8.3796 -8.3796 -8.1013 -8.1013 -8.0972 -8.0972 -7.5416 -7.5416 -7.5405 -7.5405 -7.5175 -7.5175 -7.5155 -7.5155 -7.2536 -7.2536 -7.2516 -7.2516 -7.2369 -7.2369 -7.2319 -7.2319 -0.7152 -0.7152 -0.7134 -0.7134 -0.1766 -0.1766 -0.1709 -0.1709 -0.0662 -0.0662 -0.0654 -0.0654 0.0587 0.0587 0.0589 0.0589 0.5405 0.5405 0.5427 0.5427 0.7153 0.7153 0.7170 0.7170 0.8577 0.8577 0.8730 0.8730 0.9833 0.9833 0.9952 0.9952 1.1015 1.1015 1.1017 1.1017 1.2106 1.2106 1.2108 1.2108 1.5188 1.5188 1.5344 1.5344 1.6930 1.6930 1.6938 1.6938 3.3055 3.3055 3.3056 3.3056 3.4000 3.4000 3.4029 3.4029 3.5765 3.5765 3.5769 3.5769 3.6593 3.6593 3.6628 3.6628 3.7199 3.7199 3.7203 3.7203 7.0419 7.0419 7.0425 7.0425 7.4242 7.4242 7.4244 7.4244 7.6340 7.6340 7.6347 7.6347 7.8601 7.8602 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 0.9799 0.9799 0.9793 0.9793 0.0998 0.0998 0.0791 0.0791 0.0013 0.0013 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5310 0.4723 ( 21784 PWs) bands (ev): -23.7297 -23.7297 -23.7297 -23.7297 -23.4335 -23.4335 -23.4335 -23.4335 -9.2313 -9.2313 -9.2292 -9.2292 -9.1388 -9.1388 -9.1328 -9.1328 -9.0522 -9.0522 -9.0482 -9.0482 -8.9497 -8.9497 -8.9484 -8.9484 -8.3797 -8.3797 -8.3738 -8.3738 -8.0984 -8.0984 -8.0933 -8.0933 -7.5398 -7.5398 -7.5386 -7.5386 -7.5158 -7.5158 -7.5133 -7.5133 -7.2541 -7.2541 -7.2521 -7.2521 -7.2370 -7.2370 -7.2320 -7.2320 -0.6908 -0.6908 -0.6827 -0.6827 -0.1996 -0.1996 -0.1747 -0.1747 -0.0732 -0.0732 -0.0692 -0.0692 0.0245 0.0245 0.0454 0.0454 0.5237 0.5237 0.5545 0.5545 0.7227 0.7227 0.7412 0.7412 0.8212 0.8212 0.8394 0.8394 0.9496 0.9496 0.9787 0.9787 1.1234 1.1234 1.1365 1.1365 1.2163 1.2163 1.2333 1.2333 1.5574 1.5574 1.5702 1.5702 1.6522 1.6522 1.6737 1.6737 3.3022 3.3022 3.3037 3.3037 3.4011 3.4011 3.4061 3.4061 3.5666 3.5666 3.5734 3.5734 3.6409 3.6409 3.6595 3.6595 3.7064 3.7064 3.7206 3.7206 7.4037 7.4037 7.4174 7.4174 7.5690 7.5690 7.5851 7.5852 7.7713 7.7714 7.7797 7.7799 7.8936 7.8939 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 0.9902 0.9902 0.9839 0.9839 0.3005 0.3005 0.0988 0.0988 0.0035 0.0035 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.6294 ev ! total energy = -626.97423863 Ry Harris-Foulkes estimate = -626.97423864 Ry estimated scf accuracy < 7.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -137.49537803 Ry hartree contribution = 115.79997467 Ry xc contribution = -265.18368440 Ry ewald contribution = -340.09399093 Ry smearing contrib. (-TS) = -0.00115994 Ry convergence has been achieved in 17 iterations Writing output data file Rb2FeI4.save init_run : 16.29s CPU 9.37s WALL ( 1 calls) electrons : 513.29s CPU 338.16s WALL ( 1 calls) Called by init_run: wfcinit : 13.79s CPU 7.69s WALL ( 1 calls) potinit : 0.29s CPU 0.26s WALL ( 1 calls) Called by electrons: c_bands : 392.89s CPU 275.03s WALL ( 18 calls) sum_band : 104.20s CPU 54.34s WALL ( 18 calls) v_of_rho : 0.85s CPU 0.44s WALL ( 18 calls) v_h : 0.10s CPU 0.05s WALL ( 18 calls) v_xc : 0.75s CPU 0.39s WALL ( 18 calls) newd : 14.87s CPU 7.96s WALL ( 18 calls) mix_rho : 0.67s CPU 0.38s WALL ( 18 calls) Called by c_bands: init_us_2 : 2.27s CPU 1.19s WALL ( 777 calls) cegterg : 359.67s CPU 257.79s WALL ( 378 calls) Called by sum_band: sum_band:bec : 20.64s CPU 10.47s WALL ( 378 calls) addusdens : 5.74s CPU 3.44s WALL ( 18 calls) Called by *egterg: h_psi : 263.68s CPU 171.96s WALL ( 1420 calls) s_psi : 26.48s CPU 19.66s WALL ( 1420 calls) g_psi : 0.32s CPU 0.25s WALL ( 1021 calls) cdiaghg : 42.62s CPU 40.47s WALL ( 1378 calls) cegterg:over : 10.10s CPU 10.03s WALL ( 1021 calls) cegterg:upda : 10.03s CPU 8.24s WALL ( 1021 calls) cegterg:last : 3.50s CPU 3.49s WALL ( 378 calls) cdiaghg:chol : 1.86s CPU 1.86s WALL ( 1378 calls) cdiaghg:inve : 1.26s CPU 1.26s WALL ( 1378 calls) cdiaghg:para : 2.85s CPU 2.88s WALL ( 2756 calls) Called by h_psi: h_psi:vloc : 201.21s CPU 129.08s WALL ( 1420 calls) h_psi:vnl : 61.69s CPU 42.38s WALL ( 1420 calls) add_vuspsi : 32.69s CPU 22.55s WALL ( 1420 calls) General routines calbec : 48.02s CPU 29.51s WALL ( 1798 calls) fft : 2.08s CPU 1.11s WALL ( 552 calls) ffts : 0.21s CPU 0.13s WALL ( 144 calls) fftw : 240.54s CPU 148.06s WALL ( 558552 calls) interpolate : 0.59s CPU 0.31s WALL ( 144 calls) Parallel routines fft_scatter : 163.58s CPU 105.87s WALL ( 559248 calls) PWSCF : 9m 2.62s CPU 6m 4.91s WALL This run was terminated on: 7:12:32 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=