Program PWSCF v.5.1.1 starts on 10Nov2015 at 10: 8: 1 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 83 48 14 1935 838 136 Max 84 49 15 1940 849 139 Sum 4009 2313 681 92963 40427 6607 bravais-lattice index = 14 lattice parameter (alat) = 12.4218 a.u. unit-cell volume = 930.0269 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.421755 celldm(2)= 1.000000 celldm(3)= 0.485229 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.485229 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 2.060883 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Rb read from file: /home/autes/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 PseudoPot. # 3 for C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Rb 9.00 85.46780 Rb( 1.00) C 4.00 12.01070 C( 1.00) 4 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 3) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group S_4 (-4) there are 8 classes and 4 irreducible representations the character table: E -E S4 -S4 C2 -C2 S4^3 -S4^3 G_1 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_2 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_3 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 G_4 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 imaginary part E -E S4 -S4 C2 -C2 S4^3 -S4^3 G_1 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_2 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 G_3 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 G_4 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 the symmetry operations in each class: E 1 C2 2 S4 3 S4^3 4 -E -1 -C2 -2 -S4 -3 -S4^3 -4 Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.2576104), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 0.5152208), wk = 0.0156250 k( 4) = ( 0.0000000 0.0000000 0.7728311), wk = 0.0156250 k( 5) = ( 0.0000000 0.0000000 -1.0304415), wk = 0.0078125 k( 6) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 0.2576104), wk = 0.0625000 k( 8) = ( 0.0000000 0.2500000 0.5152208), wk = 0.0625000 k( 9) = ( 0.0000000 0.2500000 0.7728311), wk = 0.0625000 k( 10) = ( 0.0000000 0.2500000 -1.0304415), wk = 0.0312500 k( 11) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 12) = ( 0.0000000 -0.5000000 0.2576104), wk = 0.0312500 k( 13) = ( 0.0000000 -0.5000000 0.5152208), wk = 0.0312500 k( 14) = ( 0.0000000 -0.5000000 0.7728311), wk = 0.0312500 k( 15) = ( 0.0000000 -0.5000000 -1.0304415), wk = 0.0156250 k( 16) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 0.2576104), wk = 0.0625000 k( 18) = ( 0.2500000 0.2500000 0.5152208), wk = 0.0625000 k( 19) = ( 0.2500000 0.2500000 0.7728311), wk = 0.0625000 k( 20) = ( 0.2500000 0.2500000 -1.0304415), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 0.2576104), wk = 0.0625000 k( 23) = ( 0.2500000 -0.5000000 0.5152208), wk = 0.0625000 k( 24) = ( 0.2500000 -0.5000000 0.7728311), wk = 0.0625000 k( 25) = ( 0.2500000 -0.5000000 -1.0304415), wk = 0.0312500 k( 26) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0078125 k( 27) = ( -0.5000000 -0.5000000 0.2576104), wk = 0.0156250 k( 28) = ( -0.5000000 -0.5000000 0.5152208), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.7728311), wk = 0.0156250 k( 30) = ( -0.5000000 -0.5000000 -1.0304415), wk = 0.0078125 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0156250 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0078125 k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0625000 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 9) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0625000 k( 10) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 11) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 12) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0312500 k( 13) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 14) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0312500 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 16) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0625000 k( 18) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 19) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0625000 k( 20) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0625000 k( 23) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 24) = ( 0.2500000 -0.5000000 0.3750000), wk = 0.0625000 k( 25) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 26) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0078125 k( 27) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0156250 k( 28) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0156250 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0078125 Dense grid: 92963 G-vectors FFT dimensions: ( 72, 72, 36) Smooth grid: 40427 G-vectors FFT dimensions: ( 60, 60, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 216, 76) NL pseudopotentials 0.34 Mb ( 108, 206) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1937) G-vector shells 0.01 Mb ( 946) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.00 Mb ( 216, 304) Each subspace H/S matrix 1.41 Mb ( 304, 304) Each matrix 0.48 Mb ( 206, 2, 76) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 63.90856, renormalised to 64.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 53.4 secs per-process dynamical memory: 55.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 total cpu time spent up to now is 76.5 secs total energy = -377.40887882 Ry Harris-Foulkes estimate = -378.65509230 Ry estimated scf accuracy < 2.78194310 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.35E-03, avg # of iterations = 3.6 total cpu time spent up to now is 94.5 secs total energy = -378.06048680 Ry Harris-Foulkes estimate = -378.15796534 Ry estimated scf accuracy < 0.33197291 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.19E-04, avg # of iterations = 6.1 total cpu time spent up to now is 114.3 secs total energy = -378.07058929 Ry Harris-Foulkes estimate = -378.09863569 Ry estimated scf accuracy < 0.06803522 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 6.5 total cpu time spent up to now is 141.4 secs total energy = -378.08981116 Ry Harris-Foulkes estimate = -378.10352274 Ry estimated scf accuracy < 0.04684464 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.32E-05, avg # of iterations = 1.4 total cpu time spent up to now is 153.2 secs total energy = -378.08577998 Ry Harris-Foulkes estimate = -378.09225564 Ry estimated scf accuracy < 0.01249521 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.95E-05, avg # of iterations = 5.2 total cpu time spent up to now is 176.9 secs total energy = -378.09777083 Ry Harris-Foulkes estimate = -378.09999507 Ry estimated scf accuracy < 0.02876851 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.95E-05, avg # of iterations = 1.0 total cpu time spent up to now is 188.3 secs total energy = -378.09100142 Ry Harris-Foulkes estimate = -378.09787083 Ry estimated scf accuracy < 0.02223406 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.95E-05, avg # of iterations = 3.8 total cpu time spent up to now is 205.1 secs total energy = -378.09458926 Ry Harris-Foulkes estimate = -378.09458013 Ry estimated scf accuracy < 0.00009248 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-07, avg # of iterations = 5.6 total cpu time spent up to now is 231.7 secs total energy = -378.09474659 Ry Harris-Foulkes estimate = -378.09478654 Ry estimated scf accuracy < 0.00033080 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-07, avg # of iterations = 4.5 total cpu time spent up to now is 254.4 secs total energy = -378.09477133 Ry Harris-Foulkes estimate = -378.09480824 Ry estimated scf accuracy < 0.00035104 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-07, avg # of iterations = 1.8 total cpu time spent up to now is 267.0 secs total energy = -378.09471503 Ry Harris-Foulkes estimate = -378.09478094 Ry estimated scf accuracy < 0.00025384 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-07, avg # of iterations = 3.6 total cpu time spent up to now is 282.8 secs total energy = -378.09473659 Ry Harris-Foulkes estimate = -378.09473961 Ry estimated scf accuracy < 0.00001263 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.97E-08, avg # of iterations = 2.5 total cpu time spent up to now is 296.4 secs total energy = -378.09473675 Ry Harris-Foulkes estimate = -378.09473784 Ry estimated scf accuracy < 0.00000354 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.54E-09, avg # of iterations = 4.0 total cpu time spent up to now is 313.8 secs total energy = -378.09473790 Ry Harris-Foulkes estimate = -378.09473841 Ry estimated scf accuracy < 0.00000129 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 4.0 total cpu time spent up to now is 329.3 secs total energy = -378.09473815 Ry Harris-Foulkes estimate = -378.09473814 Ry estimated scf accuracy < 0.00000008 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-10, avg # of iterations = 4.8 total cpu time spent up to now is 351.4 secs total energy = -378.09473813 Ry Harris-Foulkes estimate = -378.09473829 Ry estimated scf accuracy < 0.00000056 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-10, avg # of iterations = 4.0 total cpu time spent up to now is 370.9 secs total energy = -378.09473818 Ry Harris-Foulkes estimate = -378.09473819 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.57E-11, avg # of iterations = 4.0 total cpu time spent up to now is 390.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5037 PWs) bands (ev): -19.5343 -19.5343 -18.8226 -18.8226 -18.8218 -18.8218 -18.6893 -18.6893 -8.5952 -8.5952 -7.0207 -7.0207 -7.0136 -7.0136 -6.2678 -6.2678 -5.3009 -5.3009 -3.9801 -3.9801 -3.6875 -3.6875 -3.0150 -3.0150 -2.9011 -2.9011 -2.5250 -2.5250 -2.3923 -2.3923 -2.1107 -2.1107 -1.8513 -1.8513 -1.4889 -1.4889 -1.3972 -1.3972 -1.3838 -1.3838 1.3106 1.3106 5.8343 5.8343 5.8434 5.8434 5.9655 5.9655 7.2273 7.2273 7.4364 7.4364 7.9160 7.9160 7.9273 7.9273 9.1170 9.1170 9.4606 9.4606 9.4854 9.4854 9.7146 9.7146 10.2915 10.2915 11.1011 11.1011 11.7847 11.7847 12.1176 12.1176 12.1367 12.1367 13.4748 13.4748 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 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 0.2576 ( 5049 PWs) bands (ev): -19.4663 -19.4663 -18.7818 -18.7818 -18.7810 -18.7810 -18.6757 -18.6757 -8.4907 -8.4907 -6.9681 -6.9681 -6.9617 -6.9617 -6.3316 -6.3316 -5.2409 -5.2409 -3.9488 -3.9488 -3.7435 -3.7435 -3.1679 -3.1679 -3.1117 -3.1117 -2.5753 -2.5753 -2.5158 -2.5158 -2.2491 -2.2491 -2.1654 -2.1654 -1.6665 -1.6665 -1.4487 -1.4487 -1.4143 -1.4143 1.3006 1.3006 5.6094 5.6094 5.7518 5.7518 5.7607 5.7607 7.2674 7.2674 7.7261 7.7261 7.7836 7.7836 7.7993 7.7993 9.1734 9.1734 9.4485 9.4485 9.4729 9.4729 9.5064 9.5064 10.4019 10.4019 11.5928 11.5928 11.8216 11.8216 12.7472 12.7472 12.7680 12.7680 13.4489 13.4489 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 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 0.5152 ( 5089 PWs) bands (ev): -19.2838 -19.2838 -18.6806 -18.6806 -18.6800 -18.6800 -18.6568 -18.6568 -8.1971 -8.1971 -6.8353 -6.8353 -6.8305 -6.8305 -6.5382 -6.5382 -5.1285 -5.1285 -4.1699 -4.1699 -3.9874 -3.9874 -3.6667 -3.6667 -3.3983 -3.3983 -2.9008 -2.9008 -2.6660 -2.6660 -2.5040 -2.5040 -2.3853 -2.3853 -1.9226 -1.9226 -1.6204 -1.6204 -1.4507 -1.4507 1.1683 1.1683 5.1553 5.1553 5.4717 5.4717 5.4800 5.4800 7.3698 7.3698 7.6165 7.6165 7.6378 7.6378 7.8723 7.8723 9.1107 9.1107 9.2332 9.2332 9.4279 9.4279 9.4468 9.4468 10.5237 10.5237 11.6345 11.6345 11.8960 11.8960 13.7350 13.7350 13.7730 13.7730 13.7870 13.7870 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 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 0.7728 ( 5049 PWs) bands (ev): -19.0493 -19.0493 -18.6833 -18.6833 -18.5757 -18.5757 -18.5753 -18.5753 -7.7808 -7.7808 -6.8713 -6.8713 -6.6914 -6.6914 -6.6895 -6.6895 -5.1086 -5.1086 -4.7248 -4.7248 -4.3772 -4.3772 -4.2916 -4.2916 -3.2831 -3.2831 -3.2268 -3.2268 -2.7165 -2.7165 -2.4642 -2.4642 -2.3106 -2.3106 -2.0474 -2.0474 -1.8627 -1.8627 -1.5841 -1.5841 0.9399 0.9399 4.9072 4.9072 5.1367 5.1367 5.1432 5.1432 7.4857 7.4857 7.5826 7.5826 7.6004 7.6004 7.7686 7.7686 8.8530 8.8530 9.1366 9.1366 9.4153 9.4153 9.4298 9.4298 10.5223 10.5223 10.9317 10.9317 11.9552 11.9552 13.7326 13.7326 13.7854 13.7854 13.7929 13.7929 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 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 0.0000-1.0304 ( 5078 PWs) bands (ev): -18.8883 -18.8883 -18.7562 -18.7562 -18.5310 -18.5310 -18.5308 -18.5308 -7.4361 -7.4361 -7.1743 -7.1743 -6.6283 -6.6283 -6.6277 -6.6277 -5.1052 -5.1052 -5.0164 -5.0164 -4.5699 -4.5699 -4.5557 -4.5557 -3.2640 -3.2640 -3.2258 -3.2258 -2.5415 -2.5415 -2.5270 -2.5270 -2.2350 -2.2350 -2.1849 -2.1849 -1.8958 -1.8958 -1.7193 -1.7193 0.8249 0.8249 4.8310 4.8310 4.9956 4.9956 4.9976 4.9976 7.5468 7.5468 7.5862 7.5862 7.6011 7.6011 7.7207 7.7207 8.7640 8.7640 9.0619 9.0619 9.4201 9.4201 9.4332 9.4332 10.4067 10.4067 10.6545 10.6545 12.1589 12.1589 13.3533 13.3533 13.6309 13.6309 13.6321 13.6321 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 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 0.2500-0.0000 ( 5073 PWs) bands (ev): -19.4928 -19.4928 -18.9673 -18.9673 -18.8221 -18.8221 -18.5870 -18.5870 -8.6018 -8.6013 -7.0751 -7.0745 -6.9871 -6.9852 -6.2408 -6.2399 -5.0974 -5.0943 -4.0308 -4.0229 -3.7892 -3.7871 -3.2385 -3.2237 -2.7478 -2.7209 -2.4941 -2.4831 -2.4421 -2.3845 -2.1199 -2.1087 -1.8669 -1.8423 -1.6846 -1.6367 -1.4193 -1.3875 -1.3386 -1.2976 1.3909 1.3947 5.8268 5.8275 5.8536 5.8549 5.9380 5.9399 7.1261 7.1278 7.4952 7.4979 7.8457 7.8484 7.9594 7.9603 9.1399 9.1438 9.3623 9.3683 9.4982 9.4995 9.7719 9.7740 10.4380 10.4412 11.1785 11.1791 11.7805 11.7891 12.1652 12.1683 12.2388 12.2395 13.4969 13.4994 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 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 0.2500 0.2576 ( 5077 PWs) bands (ev): -19.4255 -19.4255 -18.9271 -18.9271 -18.7813 -18.7813 -18.5722 -18.5721 -8.4983 -8.4976 -7.0199 -7.0191 -6.9405 -6.9383 -6.2922 -6.2912 -5.0556 -5.0519 -4.0528 -4.0391 -3.7639 -3.7575 -3.3052 -3.2883 -3.0559 -3.0226 -2.8107 -2.7602 -2.4047 -2.3769 -2.2770 -2.2201 -2.1102 -2.0417 -1.7420 -1.7152 -1.5359 -1.5099 -1.3867 -1.3552 1.3293 1.3338 5.6053 5.6069 5.7481 5.7509 5.7632 5.7649 7.1792 7.1814 7.6667 7.6779 7.7683 7.7785 7.8227 7.8329 9.2209 9.2270 9.3610 9.3674 9.5011 9.5069 9.6621 9.6688 10.5419 10.5476 11.6988 11.7019 11.8353 11.8419 12.6807 12.6836 12.8422 12.8446 13.6733 13.6784 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 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 0.2500 0.5152 ( 5068 PWs) bands (ev): -19.2455 -19.2455 -18.8308 -18.8308 -18.6802 -18.6802 -18.5462 -18.5462 -8.2063 -8.2054 -6.8877 -6.8864 -6.8261 -6.8239 -6.4725 -6.4716 -4.9886 -4.9816 -4.2504 -4.2239 -3.9636 -3.9490 -3.6984 -3.6806 -3.4264 -3.3714 -3.1386 -3.0958 -2.6918 -2.6812 -2.4910 -2.4681 -2.2563 -2.2282 -1.9550 -1.9298 -1.6570 -1.6314 -1.4760 -1.4432 1.1417 1.1470 5.1785 5.1818 5.4400 5.4472 5.4659 5.4679 7.2895 7.2936 7.5247 7.5444 7.6345 7.6470 7.8830 7.8877 9.2292 9.2370 9.2744 9.2803 9.4031 9.4169 9.5128 9.5301 10.7359 10.7400 11.6427 11.6448 12.0677 12.0710 13.6421 13.6532 13.8403 13.8561 13.9125 13.9281 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 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 0.2500 0.7728 ( 5059 PWs) bands (ev): -19.0173 -19.0172 -18.7505 -18.7504 -18.5755 -18.5755 -18.5423 -18.5423 -7.7870 -7.7853 -6.8621 -6.8597 -6.7136 -6.7112 -6.6933 -6.6920 -5.0156 -4.9999 -4.6889 -4.6639 -4.3732 -4.3687 -4.2875 -4.2783 -3.4760 -3.4545 -3.1715 -3.1113 -2.8245 -2.7757 -2.5199 -2.4654 -2.2945 -2.2335 -2.0727 -2.0272 -1.8500 -1.8389 -1.6233 -1.5886 0.9322 0.9377 4.9200 4.9245 5.0863 5.0944 5.1384 5.1390 7.3860 7.3917 7.4744 7.4880 7.5958 7.6066 7.7889 7.7936 8.9322 8.9359 9.0901 9.0984 9.3640 9.3743 9.4751 9.4869 10.7910 10.7932 11.2334 11.2409 11.9414 11.9526 13.3949 13.4091 13.7715 13.7925 13.9353 13.9416 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 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 0.2500-1.0304 ( 5056 PWs) bands (ev): -18.8677 -18.8676 -18.7624 -18.7623 -18.5475 -18.5474 -18.5309 -18.5309 -7.4340 -7.4294 -7.1497 -7.1463 -6.7074 -6.7032 -6.6331 -6.6323 -5.0635 -5.0401 -4.8988 -4.8728 -4.5588 -4.5516 -4.5419 -4.5350 -3.4871 -3.4574 -3.1320 -3.1300 -2.6895 -2.6518 -2.5237 -2.4128 -2.3832 -2.2611 -2.0886 -2.0361 -1.9361 -1.8772 -1.7875 -1.7268 0.8441 0.8499 4.8377 4.8426 4.9409 4.9488 4.9987 4.9996 7.4007 7.4143 7.4970 7.5010 7.5993 7.6020 7.7425 7.7469 8.7635 8.7683 9.0066 9.0157 9.3511 9.3570 9.4503 9.4583 10.7305 10.7348 11.0108 11.0211 12.1033 12.1153 13.0866 13.0988 13.6149 13.6396 13.8332 13.8571 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 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 = 0.0000-0.5000 0.0000 ( 5068 PWs) bands (ev): -19.4366 -19.4366 -19.0792 -19.0792 -18.8220 -18.8220 -18.5325 -18.5325 -8.6087 -8.6087 -7.1247 -7.1247 -6.9475 -6.9475 -6.2243 -6.2243 -4.7941 -4.7941 -4.2907 -4.2907 -3.7544 -3.7544 -3.3033 -3.3033 -2.7698 -2.7698 -2.4557 -2.4557 -2.4223 -2.4223 -2.1082 -2.1082 -1.8510 -1.8510 -1.7752 -1.7752 -1.3809 -1.3809 -1.3168 -1.3168 1.4703 1.4703 5.8398 5.8398 5.8673 5.8673 5.8953 5.8953 7.0278 7.0278 7.5906 7.5906 7.7539 7.7539 7.9843 7.9843 8.9520 8.9520 9.5155 9.5155 9.5253 9.5253 9.8203 9.8203 10.5495 10.5495 11.3833 11.3833 11.6935 11.6935 12.1708 12.1708 12.3486 12.3486 13.4521 13.4521 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 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 = 0.0000-0.5000 0.2576 ( 5068 PWs) bands (ev): -19.3696 -19.3696 -19.0366 -19.0366 -18.7812 -18.7812 -18.5198 -18.5198 -8.5060 -8.5058 -7.0667 -7.0660 -6.9093 -6.9090 -6.2598 -6.2592 -4.7799 -4.7759 -4.2961 -4.2955 -3.7142 -3.7063 -3.3571 -3.3529 -3.0447 -3.0286 -2.8997 -2.8765 -2.3967 -2.3888 -2.2624 -2.2473 -2.0180 -1.9441 -1.8118 -1.7793 -1.5597 -1.5098 -1.3881 -1.3509 1.3593 1.3598 5.6111 5.6131 5.7423 5.7440 5.7649 5.7672 7.1035 7.1038 7.6052 7.6143 7.7691 7.7698 7.8402 7.8422 9.1567 9.1613 9.4984 9.4997 9.5279 9.5299 9.7274 9.7280 10.7117 10.7119 11.7327 11.7355 11.9635 11.9637 12.6188 12.6246 12.8758 12.8810 13.7827 13.7833 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 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 = 0.0000-0.5000 0.5152 ( 5078 PWs) bands (ev): -19.1911 -19.1911 -18.9309 -18.9309 -18.6802 -18.6802 -18.5021 -18.5021 -8.2151 -8.2147 -6.9283 -6.9274 -6.8164 -6.8161 -6.4185 -6.4178 -4.7899 -4.7824 -4.3379 -4.3369 -3.9294 -3.9228 -3.7414 -3.7070 -3.5325 -3.4792 -3.2178 -3.1742 -2.6791 -2.6735 -2.4532 -2.4459 -2.2001 -2.1749 -1.9731 -1.9571 -1.6693 -1.6357 -1.4873 -1.4528 1.1183 1.1192 5.2119 5.2131 5.4042 5.4096 5.4555 5.4556 7.2513 7.2546 7.4314 7.4461 7.6341 7.6417 7.8863 7.8882 9.2947 9.3012 9.3368 9.3520 9.4745 9.4802 9.5235 9.5414 10.9596 10.9636 11.6026 11.6058 12.3928 12.3937 13.4836 13.4885 13.8555 13.8744 14.1018 14.1070 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 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 = 0.0000-0.5000 0.7728 ( 5074 PWs) bands (ev): -18.9686 -18.9686 -18.8210 -18.8210 -18.5754 -18.5754 -18.5224 -18.5224 -7.7924 -7.7919 -6.8242 -6.8237 -6.7575 -6.7568 -6.6998 -6.6995 -4.9189 -4.9133 -4.5294 -4.5239 -4.4056 -4.4009 -4.2872 -4.2860 -3.6798 -3.6710 -3.1140 -3.0587 -2.8751 -2.8356 -2.5118 -2.5018 -2.2446 -2.2118 -2.0660 -2.0534 -1.8657 -1.8201 -1.6332 -1.5963 0.9266 0.9277 4.9412 4.9416 5.0421 5.0462 5.1356 5.1363 7.3353 7.3497 7.3971 7.4014 7.5502 7.5612 7.7874 7.7914 8.9466 8.9547 9.1911 9.1972 9.2670 9.2760 9.4895 9.5012 11.1610 11.1652 11.5696 11.5705 11.8972 11.8979 13.0997 13.1033 13.8380 13.8383 13.8839 13.8842 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 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 = 0.0000-0.5000-1.0304 ( 5032 PWs) bands (ev): -18.8402 -18.8402 -18.7742 -18.7742 -18.5651 -18.5651 -18.5308 -18.5308 -7.4329 -7.4329 -7.0950 -7.0950 -6.8011 -6.8011 -6.6378 -6.6378 -5.0243 -5.0243 -4.6464 -4.6464 -4.5801 -4.5801 -4.5270 -4.5270 -3.6721 -3.6721 -3.0669 -3.0669 -2.7673 -2.7673 -2.5218 -2.5218 -2.3013 -2.3013 -2.0178 -2.0178 -1.9072 -1.9072 -1.7696 -1.7696 0.8654 0.8654 4.8486 4.8486 4.8996 4.8996 5.0031 5.0031 7.3165 7.3165 7.4488 7.4488 7.5302 7.5302 7.7414 7.7414 8.7814 8.7814 9.0461 9.0461 9.2483 9.2483 9.4094 9.4094 11.2635 11.2635 11.5997 11.5997 11.6802 11.6802 12.8668 12.8668 13.7235 13.7235 13.8263 13.8263 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 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 0.2500-0.0000 ( 5087 PWs) bands (ev): -19.4485 -19.4485 -18.9909 -18.9909 -18.9212 -18.9212 -18.5097 -18.5097 -8.6251 -8.6244 -7.0531 -7.0508 -6.9822 -6.9813 -6.1994 -6.1980 -4.9522 -4.9454 -4.1081 -4.1070 -3.8077 -3.7954 -3.4419 -3.4314 -2.7148 -2.6967 -2.5383 -2.5116 -2.3314 -2.2471 -2.1618 -2.1403 -1.9735 -1.9288 -1.6232 -1.5486 -1.4403 -1.4162 -1.3261 -1.2832 1.4255 1.4319 5.8188 5.8194 5.8568 5.8577 5.9159 5.9180 6.9878 6.9901 7.5415 7.5460 7.8981 7.9008 7.9192 7.9234 9.1817 9.1853 9.3285 9.3402 9.4570 9.4611 9.8382 9.8463 10.6460 10.6483 11.3004 11.3017 11.8309 11.8421 12.1895 12.1906 12.2605 12.2616 13.5437 13.5451 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 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 0.2500 0.2576 ( 5076 PWs) bands (ev): -19.3819 -19.3819 -18.9511 -18.9511 -18.8781 -18.8781 -18.4961 -18.4961 -8.5195 -8.5187 -7.0008 -6.9973 -6.9457 -6.9438 -6.2461 -6.2446 -4.9137 -4.9056 -4.1246 -4.1192 -3.7707 -3.7587 -3.4476 -3.4234 -3.0231 -2.9880 -2.8767 -2.8016 -2.5088 -2.4618 -2.2465 -2.2305 -2.0219 -1.9612 -1.7407 -1.7111 -1.5228 -1.4973 -1.4028 -1.3662 1.3468 1.3536 5.6030 5.6050 5.7341 5.7384 5.7773 5.7819 7.0618 7.0651 7.6729 7.6798 7.7694 7.7775 7.8155 7.8238 9.2614 9.2680 9.3811 9.3958 9.4684 9.4712 9.7178 9.7284 10.7542 10.7609 11.7846 11.7886 11.9289 11.9420 12.7240 12.7318 12.8268 12.8353 13.7784 13.7845 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 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 0.2500 0.5152 ( 5064 PWs) bands (ev): -19.2046 -19.2046 -18.8554 -18.8554 -18.7696 -18.7696 -18.4747 -18.4746 -8.2207 -8.2195 -6.8819 -6.8730 -6.8621 -6.8555 -6.4159 -6.4147 -4.8592 -4.8438 -4.2711 -4.2490 -3.9485 -3.9350 -3.7016 -3.6692 -3.4566 -3.3896 -3.2068 -3.1216 -2.9639 -2.9272 -2.4272 -2.3918 -2.1876 -2.1488 -1.9346 -1.9000 -1.6818 -1.6566 -1.4712 -1.4476 1.1386 1.1452 5.1915 5.1956 5.4121 5.4155 5.4694 5.4771 7.2284 7.2328 7.5139 7.5304 7.5605 7.5741 7.8981 7.9060 9.2411 9.2448 9.3472 9.3571 9.4304 9.4420 9.5204 9.5291 10.9581 10.9634 11.7532 11.7560 12.2690 12.2773 13.6071 13.6263 13.8432 13.8739 13.9535 13.9686 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 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 0.2500 0.7728 ( 5040 PWs) bands (ev): -18.9832 -18.9832 -18.7706 -18.7705 -18.6485 -18.6485 -18.4852 -18.4851 -7.7871 -7.7847 -6.8632 -6.8601 -6.7577 -6.7537 -6.6759 -6.6753 -4.8994 -4.8729 -4.6540 -4.6215 -4.3666 -4.3438 -4.2681 -4.2425 -3.5223 -3.4962 -3.2646 -3.2020 -2.9212 -2.8975 -2.5440 -2.4820 -2.2359 -2.1754 -2.0353 -1.9921 -1.8831 -1.8508 -1.6298 -1.5967 0.9237 0.9308 4.9252 4.9303 5.0509 5.0540 5.1187 5.1285 7.3621 7.3698 7.4468 7.4613 7.4838 7.4901 7.7971 7.8046 9.0040 9.0074 9.1462 9.1507 9.3786 9.3842 9.4682 9.4762 11.0782 11.0871 11.4586 11.4649 12.0357 12.0566 13.3428 13.3479 13.5442 13.5573 13.8363 13.8483 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 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 0.2500-1.0304 ( 5044 PWs) bands (ev): -18.8451 -18.8450 -18.7655 -18.7654 -18.5788 -18.5785 -18.5213 -18.5211 -7.4158 -7.4084 -7.1333 -7.1277 -6.7271 -6.7231 -6.7094 -6.7072 -4.9473 -4.9063 -4.8579 -4.8146 -4.5421 -4.5239 -4.5007 -4.4977 -3.5446 -3.5044 -3.2508 -3.2286 -2.7547 -2.7140 -2.5851 -2.4828 -2.2571 -2.1570 -2.0608 -2.0238 -1.9429 -1.9158 -1.8076 -1.7414 0.8364 0.8441 4.8341 4.8394 4.9083 4.9091 4.9674 4.9783 7.3276 7.3387 7.4270 7.4347 7.5875 7.5927 7.7181 7.7273 8.8395 8.8430 9.0528 9.0571 9.3713 9.3769 9.4536 9.4603 11.1153 11.1211 11.2019 11.2130 12.1200 12.1426 13.0957 13.1075 13.3439 13.3523 13.6284 13.6367 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 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 = 0.2500-0.5000 0.0000 ( 5064 PWs) bands (ev): -19.3857 -19.3856 -19.0790 -19.0790 -18.9467 -18.9467 -18.4599 -18.4599 -8.6477 -8.6472 -7.0460 -7.0444 -6.9581 -6.9575 -6.1622 -6.1611 -4.6990 -4.6879 -4.3206 -4.3116 -3.8206 -3.8143 -3.5933 -3.5848 -2.7106 -2.6964 -2.5173 -2.4823 -2.3034 -2.2464 -2.1716 -2.1428 -2.0309 -1.9655 -1.5972 -1.5222 -1.4416 -1.4162 -1.3317 -1.2706 1.4604 1.4657 5.8244 5.8260 5.8630 5.8643 5.8785 5.8801 6.8775 6.8795 7.5928 7.5960 7.8582 7.8623 7.9470 7.9501 9.0787 9.0842 9.3448 9.3528 9.5216 9.5230 9.8898 9.8958 10.9230 10.9246 11.4695 11.4710 11.8186 11.8255 12.1596 12.1622 12.2943 12.2984 13.5356 13.5387 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 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 = 0.2500-0.5000 0.2576 ( 5068 PWs) bands (ev): -19.3193 -19.3193 -19.0364 -19.0364 -18.9043 -18.9043 -18.4483 -18.4483 -8.5401 -8.5396 -7.0021 -7.0002 -6.9243 -6.9235 -6.2034 -6.2023 -4.6756 -4.6622 -4.3066 -4.2977 -3.7730 -3.7596 -3.5824 -3.5726 -2.9899 -2.9632 -2.8997 -2.8486 -2.5365 -2.5039 -2.2719 -2.2600 -1.9712 -1.9187 -1.7168 -1.6948 -1.5274 -1.5131 -1.4052 -1.3575 1.3649 1.3700 5.5992 5.6006 5.7533 5.7561 5.7670 5.7695 6.9670 6.9691 7.6727 7.6790 7.7388 7.7447 7.8177 7.8227 9.2386 9.2442 9.4087 9.4146 9.5198 9.5220 9.7536 9.7609 11.0195 11.0225 11.8141 11.8187 12.1200 12.1290 12.6979 12.7065 12.8207 12.8288 13.8729 13.8788 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 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 = 0.2500-0.5000 0.5152 ( 5058 PWs) bands (ev): -19.1431 -19.1431 -18.9307 -18.9307 -18.7982 -18.7982 -18.4338 -18.4338 -8.2346 -8.2337 -6.9034 -6.9012 -6.8498 -6.8489 -6.3679 -6.3669 -4.6640 -4.6463 -4.3185 -4.3095 -3.9288 -3.8981 -3.7407 -3.7124 -3.5447 -3.4797 -3.2906 -3.2199 -3.0138 -2.9763 -2.4173 -2.3937 -2.1364 -2.1097 -1.9126 -1.8891 -1.7101 -1.6857 -1.4636 -1.4406 1.1367 1.1411 5.2053 5.2080 5.4176 5.4224 5.4409 5.4480 7.1922 7.1945 7.4396 7.4500 7.5446 7.5574 7.8964 7.9031 9.2724 9.2789 9.3948 9.4009 9.4615 9.4704 9.5302 9.5400 11.1838 11.1897 11.8611 11.8697 12.5921 12.5984 13.5312 13.5458 13.6803 13.7034 14.0878 14.0979 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 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 = 0.2500-0.5000 0.7728 ( 5048 PWs) bands (ev): -18.9278 -18.9277 -18.8209 -18.8209 -18.6806 -18.6805 -18.4601 -18.4600 -7.7871 -7.7853 -6.8359 -6.8345 -6.8112 -6.8088 -6.6754 -6.6751 -4.7766 -4.7655 -4.5013 -4.4964 -4.3741 -4.3697 -4.2474 -4.2443 -3.6741 -3.6609 -3.2847 -3.2660 -2.9861 -2.9658 -2.5439 -2.5015 -2.1963 -2.1546 -1.9983 -1.9696 -1.9045 -1.8620 -1.6362 -1.6077 0.9164 0.9210 4.9372 4.9411 5.0322 5.0380 5.0785 5.0862 7.3023 7.3110 7.4163 7.4311 7.4491 7.4545 7.7835 7.7899 9.0385 9.0425 9.2269 9.2305 9.3681 9.3770 9.4812 9.4918 11.3593 11.3678 11.7820 11.7896 12.1298 12.1370 13.0512 13.0557 13.5001 13.5115 13.7788 13.7918 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 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 = 0.2500-0.5000-1.0304 ( 5016 PWs) bands (ev): -18.8134 -18.8133 -18.7741 -18.7741 -18.6072 -18.6069 -18.5180 -18.5177 -7.3998 -7.3942 -7.0860 -7.0815 -6.8234 -6.8232 -6.7296 -6.7258 -4.8798 -4.8758 -4.6379 -4.6337 -4.5291 -4.5254 -4.4813 -4.4789 -3.6758 -3.6606 -3.2934 -3.2836 -2.8272 -2.7966 -2.5842 -2.5157 -2.1965 -2.1345 -2.0092 -1.9952 -1.9553 -1.9107 -1.8372 -1.7629 0.8287 0.8341 4.8232 4.8271 4.8786 4.8838 4.9450 4.9506 7.2800 7.2833 7.3639 7.3730 7.5583 7.5617 7.6985 7.7041 8.9411 8.9436 9.1087 9.1118 9.3470 9.3507 9.4510 9.4570 11.4747 11.4898 11.6944 11.7027 11.9116 11.9285 12.8056 12.8122 13.3209 13.3379 13.5826 13.5967 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 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 =-0.5000-0.5000 0.0000 ( 5096 PWs) bands (ev): -19.3038 -19.3038 -19.0790 -19.0790 -19.0786 -19.0786 -18.4107 -18.4107 -8.6833 -8.6833 -6.9724 -6.9724 -6.9620 -6.9620 -6.0985 -6.0985 -4.5449 -4.5449 -4.1970 -4.1970 -4.0804 -4.0804 -3.8640 -3.8640 -2.6308 -2.6308 -2.4545 -2.4545 -2.2628 -2.2628 -2.2113 -2.2113 -1.9626 -1.9626 -1.5313 -1.5313 -1.4335 -1.4335 -1.2864 -1.2864 1.4551 1.4551 5.8262 5.8262 5.8525 5.8525 5.8569 5.8569 6.7650 6.7650 7.6156 7.6156 7.9137 7.9137 7.9147 7.9147 9.2091 9.2091 9.2141 9.2141 9.5274 9.5274 9.9459 9.9459 11.3560 11.3560 11.5698 11.5698 12.0491 12.0491 12.1190 12.1190 12.1380 12.1380 13.6468 13.6468 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 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 =-0.5000-0.5000 0.2576 ( 5060 PWs) bands (ev): -19.2361 -19.2361 -19.0363 -19.0363 -19.0360 -19.0360 -18.4010 -18.4010 -8.5716 -8.5716 -6.9428 -6.9428 -6.9318 -6.9318 -6.1475 -6.1475 -4.5090 -4.5090 -4.1878 -4.1878 -4.0224 -4.0224 -3.7919 -3.7919 -2.8958 -2.8958 -2.8721 -2.8721 -2.5844 -2.5844 -2.2874 -2.2874 -1.8681 -1.8681 -1.6957 -1.6957 -1.5434 -1.5434 -1.3588 -1.3588 1.3750 1.3750 5.5869 5.5869 5.7678 5.7678 5.7715 5.7715 6.8699 6.8699 7.7078 7.7078 7.7136 7.7136 7.7904 7.7904 9.3216 9.3216 9.3306 9.3306 9.5257 9.5257 9.7789 9.7789 11.3892 11.3892 11.8986 11.8986 12.3944 12.3944 12.7042 12.7042 12.7257 12.7257 13.9913 13.9913 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 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 =-0.5000-0.5000 0.5152 ( 5040 PWs) bands (ev): -19.0537 -19.0537 -18.9307 -18.9307 -18.9305 -18.9305 -18.3924 -18.3924 -8.2528 -8.2528 -6.8825 -6.8825 -6.8713 -6.8713 -6.3243 -6.3243 -4.4636 -4.4636 -4.2435 -4.2435 -3.9367 -3.9367 -3.8308 -3.8308 -3.4967 -3.4967 -3.4111 -3.4111 -3.1103 -3.1103 -2.4137 -2.4137 -2.0732 -2.0732 -1.8461 -1.8461 -1.7701 -1.7701 -1.4281 -1.4281 1.1598 1.1598 5.2049 5.2049 5.4285 5.4285 5.4348 5.4348 7.1459 7.1459 7.4537 7.4537 7.4612 7.4612 7.8869 7.8869 9.3242 9.3242 9.4132 9.4132 9.4273 9.4273 9.5510 9.5510 11.4419 11.4419 12.1541 12.1541 12.9651 12.9651 13.4320 13.4320 13.4622 13.4622 14.1531 14.1531 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 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 =-0.5000-0.5000 0.7728 ( 5028 PWs) bands (ev): -18.8209 -18.8209 -18.8208 -18.8208 -18.8177 -18.8177 -18.4317 -18.4317 -7.7804 -7.7804 -6.8492 -6.8492 -6.8405 -6.8405 -6.6706 -6.6706 -4.5646 -4.5646 -4.4674 -4.4674 -4.3308 -4.3308 -4.2307 -4.2307 -3.6239 -3.6239 -3.5820 -3.5820 -3.0315 -3.0315 -2.5364 -2.5364 -2.1549 -2.1549 -1.9368 -1.9368 -1.8808 -1.8808 -1.6456 -1.6456 0.9114 0.9114 4.9610 4.9610 5.0106 5.0106 5.0174 5.0174 7.3193 7.3193 7.3294 7.3294 7.4440 7.4440 7.7733 7.7733 9.1330 9.1330 9.3232 9.3232 9.4311 9.4311 9.4441 9.4441 11.5159 11.5159 12.0976 12.0976 12.5558 12.5558 12.9782 12.9782 12.9957 12.9957 13.7022 13.7022 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 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 =-0.5000-0.5000-1.0304 ( 5016 PWs) bands (ev): -18.7741 -18.7741 -18.7740 -18.7740 -18.6541 -18.6541 -18.5122 -18.5122 -7.3586 -7.3586 -7.0460 -7.0460 -6.8477 -6.8477 -6.8422 -6.8422 -4.6502 -4.6502 -4.6423 -4.6423 -4.4700 -4.4700 -4.4675 -4.4675 -3.6099 -3.6099 -3.5840 -3.5840 -2.8600 -2.8600 -2.5622 -2.5622 -2.0401 -2.0401 -2.0194 -2.0194 -1.9127 -1.9127 -1.8608 -1.8608 0.7970 0.7970 4.8320 4.8320 4.8356 4.8356 4.8833 4.8833 7.2721 7.2721 7.2836 7.2836 7.6365 7.6365 7.6491 7.6491 9.0560 9.0560 9.2236 9.2236 9.4358 9.4358 9.4467 9.4467 11.5483 11.5483 12.0180 12.0180 12.3116 12.3116 12.7585 12.7585 12.7618 12.7618 13.4298 13.4298 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 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 10.1193 ev ! total energy = -378.09473818 Ry Harris-Foulkes estimate = -378.09473819 Ry estimated scf accuracy < 4.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -44.14958366 Ry hartree contribution = 60.11436420 Ry xc contribution = -111.58988346 Ry ewald contribution = -282.46963526 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file Rb4CO4.save init_run : 18.46s CPU 34.48s WALL ( 1 calls) electrons : 331.61s CPU 337.17s WALL ( 1 calls) Called by init_run: wfcinit : 5.51s CPU 6.62s WALL ( 1 calls) potinit : 1.46s CPU 4.00s WALL ( 1 calls) Called by electrons: c_bands : 288.84s CPU 291.87s WALL ( 18 calls) sum_band : 35.69s CPU 36.23s WALL ( 18 calls) v_of_rho : 0.38s CPU 1.45s WALL ( 19 calls) v_h : 0.01s CPU 0.02s WALL ( 19 calls) v_xc : 0.36s CPU 0.67s WALL ( 19 calls) newd : 6.43s CPU 7.18s WALL ( 19 calls) mix_rho : 0.50s CPU 1.59s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.51s WALL ( 1110 calls) cegterg : 281.00s CPU 283.92s WALL ( 540 calls) Called by sum_band: sum_band:bec : 3.86s CPU 3.96s WALL ( 540 calls) addusdens : 2.04s CPU 2.07s WALL ( 18 calls) Called by *egterg: h_psi : 133.07s CPU 136.20s WALL ( 2719 calls) s_psi : 16.03s CPU 16.15s WALL ( 2719 calls) g_psi : 0.21s CPU 0.21s WALL ( 2149 calls) cdiaghg : 91.14s CPU 90.76s WALL ( 2689 calls) cegterg:over : 19.11s CPU 18.60s WALL ( 2149 calls) cegterg:upda : 4.56s CPU 5.16s WALL ( 2149 calls) cegterg:last : 2.07s CPU 2.21s WALL ( 540 calls) Called by h_psi: h_psi:vloc : 101.68s CPU 103.63s WALL ( 2719 calls) h_psi:vnl : 31.24s CPU 32.25s WALL ( 2719 calls) add_vuspsi : 11.90s CPU 12.83s WALL ( 2719 calls) General routines calbec : 26.54s CPU 26.58s WALL ( 3259 calls) fft : 1.47s CPU 3.06s WALL ( 573 calls) ffts : 0.71s CPU 1.18s WALL ( 148 calls) fftw : 115.35s CPU 117.67s WALL ( 514968 calls) interpolate : 1.25s CPU 2.30s WALL ( 148 calls) Parallel routines fft_scatter : 72.91s CPU 75.27s WALL ( 515689 calls) PWSCF : 6m 3.02s CPU 6m46.58s WALL This run was terminated on: 10:14:47 10Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=