Program PWSCF v.5.1.1 starts on 10Nov2015 at 0:20:17 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 71 40 11 2956 1279 192 Max 72 41 12 2959 1298 198 Sum 3441 1967 557 141951 61881 9327 bravais-lattice index = 14 lattice parameter (alat) = 11.8557 a.u. unit-cell volume = 1422.6141 (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)= 11.855725 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.342234 celldm(5)= 0.342234 celldm(6)= 0.342234 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.342234 0.939615 0.000000 ) a(3) = ( 0.342234 0.239577 0.908559 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.364228 -0.280635 ) b(2) = ( 0.000000 1.064266 -0.280635 ) b(3) = ( 0.000000 0.000000 1.100644 ) 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) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2751611), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5503222), wk = 0.0156250 k( 4) = ( 0.0000000 0.2660665 -0.0701588), wk = 0.0312500 k( 5) = ( 0.0000000 0.2660665 0.2050023), wk = 0.0312500 k( 6) = ( 0.0000000 0.2660665 -0.6204810), wk = 0.0312500 k( 7) = ( 0.0000000 0.2660665 -0.3453199), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5321330 0.1403176), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5321330 0.4154787), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5321330 -0.4100046), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0910570 -0.0701588), wk = 0.0312500 k( 12) = ( 0.2500000 -0.0910570 0.2050023), wk = 0.0312500 k( 13) = ( 0.2500000 -0.0910570 -0.6204810), wk = 0.0312500 k( 14) = ( 0.2500000 -0.0910570 -0.3453199), wk = 0.0312500 k( 15) = ( 0.2500000 0.1750095 -0.1403176), wk = 0.0312500 k( 16) = ( 0.2500000 0.1750095 0.1348435), wk = 0.0312500 k( 17) = ( 0.2500000 0.1750095 -0.6906398), wk = 0.0312500 k( 18) = ( 0.2500000 0.1750095 -0.4154787), wk = 0.0312500 k( 19) = ( 0.2500000 -0.6231901 0.0701588), wk = 0.0312500 k( 20) = ( 0.2500000 -0.6231901 0.3453199), wk = 0.0312500 k( 21) = ( 0.2500000 -0.6231901 -0.4801634), wk = 0.0312500 k( 22) = ( 0.2500000 -0.6231901 -0.2050023), wk = 0.0312500 k( 23) = ( 0.2500000 -0.3571236 -0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.3571236 0.2751611), wk = 0.0312500 k( 25) = ( 0.2500000 -0.3571236 -0.5503222), wk = 0.0312500 k( 26) = ( 0.2500000 -0.3571236 -0.2751611), wk = 0.0312500 k( 27) = ( -0.5000000 0.1821141 0.1403176), wk = 0.0156250 k( 28) = ( -0.5000000 0.1821141 0.4154787), wk = 0.0312500 k( 29) = ( -0.5000000 0.1821141 -0.4100046), wk = 0.0156250 k( 30) = ( -0.5000000 0.4481806 0.0701588), wk = 0.0312500 k( 31) = ( -0.5000000 0.4481806 0.3453199), wk = 0.0312500 k( 32) = ( -0.5000000 0.4481806 -0.4801634), wk = 0.0312500 k( 33) = ( -0.5000000 0.4481806 -0.2050023), wk = 0.0312500 k( 34) = ( -0.5000000 -0.3500189 0.2806352), wk = 0.0156250 k( 35) = ( -0.5000000 -0.3500189 0.5557963), wk = 0.0312500 k( 36) = ( -0.5000000 -0.3500189 -0.2696870), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 141951 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 61881 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 334, 76) NL pseudopotentials 0.52 Mb ( 167, 206) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2957) G-vector shells 0.02 Mb ( 2458) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.55 Mb ( 334, 304) Each subspace H/S matrix 1.41 Mb ( 304, 304) Each matrix 0.48 Mb ( 206, 2, 76) Arrays for rho mixing 1.27 Mb ( 10368, 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 62.4 secs per-process dynamical memory: 63.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 93.0 secs total energy = -377.37633828 Ry Harris-Foulkes estimate = -378.49611739 Ry estimated scf accuracy < 2.55299764 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.99E-03, avg # of iterations = 3.0 total cpu time spent up to now is 119.4 secs total energy = -377.88472796 Ry Harris-Foulkes estimate = -378.16592497 Ry estimated scf accuracy < 0.97038276 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.52E-03, avg # of iterations = 5.3 total cpu time spent up to now is 148.8 secs total energy = -378.01140367 Ry Harris-Foulkes estimate = -378.06930152 Ry estimated scf accuracy < 0.24891563 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.89E-04, avg # of iterations = 5.8 total cpu time spent up to now is 177.2 secs total energy = -378.03416434 Ry Harris-Foulkes estimate = -378.04492348 Ry estimated scf accuracy < 0.04593099 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.18E-05, avg # of iterations = 8.4 total cpu time spent up to now is 217.0 secs total energy = -378.03658532 Ry Harris-Foulkes estimate = -378.03821764 Ry estimated scf accuracy < 0.00960247 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-05, avg # of iterations = 5.3 total cpu time spent up to now is 248.8 secs total energy = -378.03775060 Ry Harris-Foulkes estimate = -378.03798497 Ry estimated scf accuracy < 0.00111821 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.75E-06, avg # of iterations = 6.2 total cpu time spent up to now is 286.1 secs total energy = -378.03802926 Ry Harris-Foulkes estimate = -378.03821989 Ry estimated scf accuracy < 0.00099082 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.55E-06, avg # of iterations = 1.4 total cpu time spent up to now is 305.0 secs total energy = -378.03815096 Ry Harris-Foulkes estimate = -378.03814692 Ry estimated scf accuracy < 0.00003364 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.26E-08, avg # of iterations = 5.0 total cpu time spent up to now is 338.5 secs total energy = -378.03818448 Ry Harris-Foulkes estimate = -378.03818533 Ry estimated scf accuracy < 0.00001003 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.57E-08, avg # of iterations = 1.7 total cpu time spent up to now is 357.8 secs total energy = -378.03818448 Ry Harris-Foulkes estimate = -378.03818536 Ry estimated scf accuracy < 0.00000840 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.31E-08, avg # of iterations = 3.0 total cpu time spent up to now is 382.1 secs total energy = -378.03818559 Ry Harris-Foulkes estimate = -378.03818576 Ry estimated scf accuracy < 0.00000124 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.93E-09, avg # of iterations = 3.0 total cpu time spent up to now is 406.8 secs total energy = -378.03818582 Ry Harris-Foulkes estimate = -378.03818574 Ry estimated scf accuracy < 0.00000027 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.29E-10, avg # of iterations = 4.0 total cpu time spent up to now is 436.3 secs total energy = -378.03818590 Ry Harris-Foulkes estimate = -378.03818593 Ry estimated scf accuracy < 0.00000013 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.09E-10, avg # of iterations = 3.0 total cpu time spent up to now is 461.7 secs total energy = -378.03818592 Ry Harris-Foulkes estimate = -378.03818592 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.83E-11, avg # of iterations = 4.2 total cpu time spent up to now is 498.0 secs total energy = -378.03818594 Ry Harris-Foulkes estimate = -378.03818594 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.83E-11, avg # of iterations = 1.0 total cpu time spent up to now is 520.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7723 PWs) bands (ev): -25.0015 -25.0015 -23.6277 -23.6277 -23.6260 -23.6260 -23.5122 -23.5122 -12.7295 -12.7295 -11.6615 -11.6615 -11.6562 -11.6562 -10.4494 -10.4494 -10.3014 -10.3014 -10.2698 -10.2698 -9.8105 -9.8105 -8.6570 -8.6570 -7.9743 -7.9743 -7.8762 -7.8762 -7.5488 -7.5488 -7.3183 -7.3183 -7.2882 -7.2882 -6.7488 -6.7488 -5.7535 -5.7535 -5.4135 -5.4135 -3.6544 -3.6544 0.7783 0.7783 0.7824 0.7824 1.2938 1.2938 2.9390 2.9390 2.9413 2.9413 3.4728 3.4728 3.6486 3.6486 3.6754 3.6754 4.1264 4.1264 4.4310 4.4310 4.4515 4.4515 4.9837 4.9837 6.7637 6.7637 8.0275 8.0275 8.3623 8.3623 8.5078 8.5079 8.5136 8.5136 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 0.2752 ( 7729 PWs) bands (ev): -24.9459 -24.9458 -23.9553 -23.9549 -23.6270 -23.6270 -23.2276 -23.2273 -12.7486 -12.7472 -11.6434 -11.6418 -11.6301 -11.6249 -10.9667 -10.9586 -10.3433 -10.3374 -10.2472 -10.2464 -9.1572 -9.0842 -8.6610 -8.5372 -8.1139 -8.1128 -7.8914 -7.8914 -7.5921 -7.5096 -7.4697 -7.4559 -7.1570 -7.1353 -6.7447 -6.7413 -5.8737 -5.8672 -5.3933 -5.3887 -3.6501 -3.6455 0.7554 0.7555 0.7754 0.7790 1.3166 1.3193 2.9439 2.9452 2.9946 2.9977 3.4050 3.4136 3.5789 3.5886 3.6539 3.6564 4.0853 4.0886 4.3891 4.3929 4.4630 4.4636 5.2529 5.2548 6.8234 6.8264 7.6571 7.6644 8.2212 8.2263 8.6139 8.6191 8.9054 8.9162 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 0.0000-0.5503 ( 7730 PWs) bands (ev): -24.8745 -24.8745 -24.1480 -24.1480 -23.6271 -23.6271 -23.0938 -23.0938 -12.7618 -12.7618 -11.6307 -11.6307 -11.6214 -11.6214 -11.2235 -11.2235 -10.3173 -10.3173 -10.2478 -10.2478 -8.7418 -8.7418 -8.5004 -8.5004 -8.2485 -8.2485 -7.8174 -7.8174 -7.6881 -7.6881 -7.4009 -7.4009 -7.0891 -7.0891 -6.7216 -6.7216 -6.1573 -6.1573 -5.2826 -5.2826 -3.6471 -3.6471 0.7361 0.7361 0.7737 0.7737 1.3274 1.3274 2.9487 2.9487 3.0573 3.0573 3.3204 3.3204 3.5585 3.5585 3.6459 3.6459 4.0442 4.0442 4.4039 4.4039 4.4834 4.4834 5.4581 5.4581 6.9666 6.9666 7.5012 7.5012 7.9216 7.9216 8.7729 8.7729 8.8699 8.8699 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 0.2661-0.0702 ( 7729 PWs) bands (ev): -24.9459 -24.9458 -23.9553 -23.9549 -23.6270 -23.6270 -23.2276 -23.2273 -12.7486 -12.7472 -11.6434 -11.6417 -11.6301 -11.6249 -10.9667 -10.9586 -10.3433 -10.3374 -10.2472 -10.2464 -9.1572 -9.0842 -8.6610 -8.5372 -8.1139 -8.1128 -7.8914 -7.8914 -7.5921 -7.5096 -7.4697 -7.4559 -7.1570 -7.1353 -6.7447 -6.7413 -5.8737 -5.8672 -5.3933 -5.3887 -3.6501 -3.6455 0.7554 0.7555 0.7755 0.7790 1.3166 1.3193 2.9439 2.9452 2.9946 2.9977 3.4050 3.4136 3.5789 3.5886 3.6540 3.6564 4.0853 4.0886 4.3891 4.3929 4.4630 4.4636 5.2529 5.2548 6.8234 6.8264 7.6571 7.6644 8.2212 8.2263 8.6138 8.6191 8.9054 8.9162 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 0.2661 0.2050 ( 7732 PWs) bands (ev): -24.9456 -24.9455 -23.9552 -23.9548 -23.6274 -23.6274 -23.2275 -23.2273 -12.7513 -12.7499 -11.6476 -11.6471 -11.6283 -11.6214 -10.9716 -10.9631 -10.3300 -10.3283 -10.2501 -10.2498 -9.1562 -9.0848 -8.6626 -8.5356 -8.1141 -8.1097 -7.8960 -7.8843 -7.5965 -7.4976 -7.4654 -7.4593 -7.1574 -7.1397 -6.7453 -6.7405 -5.8724 -5.8684 -5.3943 -5.3878 -3.6437 -3.6391 0.7423 0.7426 0.7753 0.7785 1.3125 1.3159 2.9912 2.9914 2.9983 2.9994 3.3484 3.3543 3.5862 3.5960 3.6209 3.6253 4.0666 4.0692 4.4232 4.4257 4.4608 4.4615 5.3474 5.3494 6.9296 6.9313 7.7352 7.7378 8.1965 8.2007 8.4928 8.4994 8.9303 8.9325 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 0.2661-0.6205 ( 7742 PWs) bands (ev): -24.8743 -24.8741 -24.1483 -24.1474 -23.6282 -23.6271 -23.0939 -23.0935 -12.7617 -12.7605 -11.6982 -11.6891 -11.5916 -11.5874 -11.2419 -11.1240 -10.4579 -10.2551 -10.2537 -10.1472 -8.8819 -8.7093 -8.6420 -8.3369 -8.2575 -8.2192 -7.9649 -7.8514 -7.5871 -7.5093 -7.4079 -7.3559 -7.1185 -7.0286 -6.7983 -6.6862 -6.2885 -6.1636 -5.2853 -5.2310 -3.6452 -3.6424 0.7281 0.7304 0.7615 0.7627 1.3256 1.3276 3.0022 3.0036 3.0564 3.0601 3.3286 3.3337 3.5123 3.5248 3.6363 3.6483 4.0133 4.0156 4.4274 4.4326 4.4827 4.4877 5.4812 5.4841 7.0210 7.0261 7.7158 7.7187 8.0351 8.0430 8.4102 8.4348 8.6869 8.6929 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 0.2661-0.3453 ( 7741 PWs) bands (ev): -24.8747 -24.8744 -24.1482 -24.1472 -23.6280 -23.6269 -23.0939 -23.0935 -12.7587 -12.7581 -11.6961 -11.6867 -11.5901 -11.5861 -11.2431 -11.1228 -10.4657 -10.2521 -10.2508 -10.1542 -8.8800 -8.7039 -8.6485 -8.3339 -8.2569 -8.2279 -7.9694 -7.8492 -7.5887 -7.5127 -7.4059 -7.3598 -7.1167 -7.0296 -6.7985 -6.6855 -6.2880 -6.1628 -5.2854 -5.2309 -3.6511 -3.6484 0.7416 0.7447 0.7593 0.7617 1.3295 1.3309 2.9685 2.9697 3.0366 3.0394 3.3890 3.4050 3.5198 3.5270 3.6549 3.6614 4.0339 4.0357 4.3819 4.3901 4.4850 4.4913 5.3932 5.3967 6.8846 6.8892 7.6056 7.6107 8.1648 8.1696 8.4758 8.5039 8.6037 8.6108 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 = 0.0000-0.5321 0.1403 ( 7730 PWs) bands (ev): -24.8745 -24.8745 -24.1479 -24.1479 -23.6271 -23.6271 -23.0938 -23.0938 -12.7618 -12.7618 -11.6307 -11.6307 -11.6214 -11.6214 -11.2235 -11.2235 -10.3173 -10.3173 -10.2478 -10.2478 -8.7418 -8.7418 -8.5004 -8.5004 -8.2484 -8.2484 -7.8174 -7.8174 -7.6881 -7.6881 -7.4009 -7.4009 -7.0891 -7.0891 -6.7216 -6.7216 -6.1573 -6.1573 -5.2826 -5.2826 -3.6471 -3.6471 0.7360 0.7360 0.7738 0.7738 1.3274 1.3274 2.9487 2.9487 3.0573 3.0573 3.3204 3.3204 3.5585 3.5585 3.6459 3.6459 4.0442 4.0442 4.4039 4.4039 4.4834 4.4834 5.4581 5.4581 6.9666 6.9666 7.5012 7.5012 7.9216 7.9216 8.7728 8.7729 8.8699 8.8699 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 = 0.0000-0.5321 0.4155 ( 7742 PWs) bands (ev): -24.8743 -24.8741 -24.1483 -24.1473 -23.6282 -23.6271 -23.0939 -23.0935 -12.7617 -12.7605 -11.6982 -11.6890 -11.5916 -11.5874 -11.2419 -11.1240 -10.4579 -10.2551 -10.2537 -10.1472 -8.8819 -8.7093 -8.6420 -8.3369 -8.2575 -8.2192 -7.9649 -7.8514 -7.5871 -7.5093 -7.4079 -7.3559 -7.1185 -7.0286 -6.7983 -6.6862 -6.2884 -6.1636 -5.2853 -5.2310 -3.6452 -3.6424 0.7281 0.7304 0.7615 0.7628 1.3256 1.3276 3.0022 3.0036 3.0564 3.0601 3.3286 3.3337 3.5123 3.5248 3.6363 3.6483 4.0133 4.0156 4.4274 4.4326 4.4827 4.4877 5.4812 5.4841 7.0210 7.0261 7.7158 7.7187 8.0351 8.0430 8.4102 8.4348 8.6869 8.6929 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 = 0.0000-0.5321-0.4100 ( 7748 PWs) bands (ev): -24.8739 -24.8739 -24.1478 -24.1478 -23.6280 -23.6280 -23.0937 -23.0937 -12.7672 -12.7672 -11.6355 -11.6355 -11.6083 -11.6083 -11.2470 -11.2470 -10.2972 -10.2972 -10.2526 -10.2526 -8.7485 -8.7485 -8.4960 -8.4960 -8.2356 -8.2356 -7.8081 -7.8081 -7.6882 -7.6882 -7.3991 -7.3991 -7.0949 -7.0949 -6.7237 -6.7237 -6.1573 -6.1573 -5.2828 -5.2828 -3.6408 -3.6408 0.7010 0.7010 0.7747 0.7747 1.3294 1.3294 3.0457 3.0457 3.0831 3.0831 3.3078 3.3078 3.5600 3.5600 3.5709 3.5709 3.9796 3.9796 4.4667 4.4667 4.4916 4.4916 5.5004 5.5004 7.0598 7.0598 7.7680 7.7680 8.0038 8.0038 8.7225 8.7225 8.8149 8.8149 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 = 0.2500-0.0911-0.0702 ( 7729 PWs) bands (ev): -24.9459 -24.9458 -23.9553 -23.9549 -23.6270 -23.6270 -23.2276 -23.2273 -12.7486 -12.7472 -11.6434 -11.6418 -11.6301 -11.6249 -10.9667 -10.9586 -10.3433 -10.3374 -10.2472 -10.2464 -9.1572 -9.0842 -8.6610 -8.5372 -8.1139 -8.1128 -7.8914 -7.8914 -7.5921 -7.5096 -7.4697 -7.4559 -7.1570 -7.1353 -6.7447 -6.7413 -5.8737 -5.8672 -5.3933 -5.3887 -3.6501 -3.6455 0.7554 0.7555 0.7754 0.7790 1.3166 1.3193 2.9439 2.9452 2.9946 2.9977 3.4050 3.4136 3.5789 3.5886 3.6539 3.6564 4.0853 4.0886 4.3891 4.3929 4.4630 4.4636 5.2529 5.2548 6.8234 6.8264 7.6571 7.6644 8.2212 8.2263 8.6138 8.6191 8.9054 8.9162 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 = 0.2500-0.0911 0.2050 ( 7732 PWs) bands (ev): -24.9456 -24.9455 -23.9552 -23.9548 -23.6274 -23.6274 -23.2275 -23.2273 -12.7513 -12.7499 -11.6476 -11.6471 -11.6283 -11.6214 -10.9716 -10.9631 -10.3300 -10.3283 -10.2501 -10.2498 -9.1562 -9.0848 -8.6626 -8.5356 -8.1141 -8.1097 -7.8960 -7.8843 -7.5965 -7.4976 -7.4654 -7.4593 -7.1574 -7.1397 -6.7453 -6.7405 -5.8724 -5.8684 -5.3943 -5.3878 -3.6437 -3.6391 0.7423 0.7426 0.7753 0.7785 1.3125 1.3159 2.9912 2.9914 2.9983 2.9994 3.3484 3.3543 3.5862 3.5960 3.6209 3.6253 4.0666 4.0692 4.4232 4.4257 4.4608 4.4615 5.3474 5.3494 6.9296 6.9313 7.7352 7.7378 8.1965 8.2007 8.4928 8.4994 8.9302 8.9325 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 = 0.2500-0.0911-0.6205 ( 7742 PWs) bands (ev): -24.8743 -24.8741 -24.1483 -24.1473 -23.6282 -23.6271 -23.0939 -23.0935 -12.7617 -12.7605 -11.6982 -11.6890 -11.5916 -11.5874 -11.2419 -11.1240 -10.4579 -10.2551 -10.2537 -10.1472 -8.8819 -8.7093 -8.6420 -8.3369 -8.2575 -8.2192 -7.9649 -7.8514 -7.5871 -7.5093 -7.4079 -7.3559 -7.1185 -7.0286 -6.7983 -6.6862 -6.2884 -6.1636 -5.2853 -5.2310 -3.6452 -3.6424 0.7281 0.7304 0.7615 0.7628 1.3256 1.3276 3.0022 3.0036 3.0564 3.0601 3.3286 3.3337 3.5123 3.5248 3.6363 3.6483 4.0133 4.0156 4.4274 4.4326 4.4827 4.4877 5.4812 5.4841 7.0210 7.0261 7.7158 7.7187 8.0351 8.0430 8.4102 8.4348 8.6869 8.6929 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 = 0.2500-0.0911-0.3453 ( 7741 PWs) bands (ev): -24.8747 -24.8744 -24.1482 -24.1472 -23.6280 -23.6269 -23.0939 -23.0935 -12.7587 -12.7581 -11.6961 -11.6867 -11.5900 -11.5861 -11.2431 -11.1228 -10.4657 -10.2521 -10.2508 -10.1542 -8.8799 -8.7039 -8.6485 -8.3339 -8.2569 -8.2279 -7.9694 -7.8492 -7.5887 -7.5127 -7.4059 -7.3598 -7.1167 -7.0296 -6.7985 -6.6855 -6.2880 -6.1628 -5.2854 -5.2309 -3.6511 -3.6484 0.7416 0.7447 0.7593 0.7617 1.3295 1.3309 2.9685 2.9697 3.0366 3.0394 3.3890 3.4050 3.5199 3.5270 3.6548 3.6614 4.0339 4.0357 4.3819 4.3901 4.4850 4.4913 5.3932 5.3967 6.8846 6.8892 7.6056 7.6107 8.1648 8.1696 8.4758 8.5039 8.6037 8.6108 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 0.1750-0.1403 ( 7732 PWs) bands (ev): -24.9456 -24.9455 -23.9552 -23.9548 -23.6274 -23.6274 -23.2275 -23.2273 -12.7513 -12.7499 -11.6476 -11.6471 -11.6283 -11.6214 -10.9716 -10.9631 -10.3300 -10.3283 -10.2501 -10.2498 -9.1562 -9.0848 -8.6626 -8.5356 -8.1141 -8.1097 -7.8960 -7.8843 -7.5965 -7.4976 -7.4654 -7.4593 -7.1574 -7.1397 -6.7453 -6.7405 -5.8724 -5.8684 -5.3943 -5.3878 -3.6437 -3.6391 0.7423 0.7426 0.7753 0.7785 1.3125 1.3159 2.9912 2.9914 2.9983 2.9994 3.3484 3.3543 3.5862 3.5960 3.6209 3.6253 4.0666 4.0692 4.4232 4.4257 4.4608 4.4615 5.3474 5.3494 6.9296 6.9313 7.7352 7.7378 8.1965 8.2007 8.4928 8.4994 8.9302 8.9325 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 0.1750 0.1348 ( 7756 PWs) bands (ev): -25.0006 -25.0006 -23.6281 -23.6281 -23.6264 -23.6264 -23.5123 -23.5123 -12.7377 -12.7377 -11.6705 -11.6669 -11.6641 -11.6641 -10.4332 -10.4332 -10.2884 -10.2820 -10.2760 -10.2760 -9.8164 -9.8164 -8.6552 -8.6552 -7.9746 -7.9746 -7.8875 -7.8710 -7.5443 -7.5443 -7.3271 -7.3033 -7.2856 -7.2856 -6.7454 -6.7454 -5.7537 -5.7537 -5.4142 -5.4118 -3.6312 -3.6312 0.7593 0.7604 0.7637 0.7637 1.2667 1.2667 3.0002 3.0004 3.0004 3.0028 3.3041 3.3041 3.6013 3.6013 3.6289 3.6307 4.1107 4.1107 4.4474 4.4474 4.4672 4.4672 5.3845 5.3845 7.1286 7.1286 8.2509 8.2509 8.4134 8.4134 8.4245 8.4251 8.4251 8.4273 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 0.1750-0.6906 ( 7742 PWs) bands (ev): -24.9450 -24.9449 -23.9557 -23.9554 -23.6274 -23.6274 -23.2278 -23.2275 -12.7571 -12.7545 -11.6516 -11.6492 -11.6403 -11.6348 -10.9530 -10.9446 -10.3288 -10.3207 -10.2579 -10.2567 -9.1583 -9.0806 -8.6525 -8.5376 -8.1161 -8.1036 -7.8948 -7.8930 -7.5888 -7.5056 -7.4633 -7.4537 -7.1552 -7.1326 -6.7416 -6.7402 -5.8734 -5.8689 -5.3926 -5.3891 -3.6331 -3.6284 0.7359 0.7365 0.7569 0.7586 1.2876 1.2912 3.0104 3.0104 3.0609 3.0683 3.3081 3.3137 3.5533 3.5605 3.6034 3.6047 4.0575 4.0614 4.4415 4.4454 4.4946 4.4959 5.4653 5.4690 7.2465 7.2522 7.7320 7.7392 8.2412 8.2486 8.5738 8.5803 8.7728 8.7860 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 0.1750-0.4155 ( 7737 PWs) bands (ev): -24.8742 -24.8742 -24.1479 -24.1479 -23.6276 -23.6276 -23.0938 -23.0938 -12.7650 -12.7639 -11.6315 -11.6312 -11.6175 -11.6170 -11.2354 -11.2341 -10.3076 -10.3055 -10.2518 -10.2511 -8.7514 -8.7382 -8.4998 -8.4944 -8.2492 -8.2359 -7.8128 -7.8126 -7.6910 -7.6852 -7.4017 -7.3979 -7.0933 -7.0907 -6.7252 -6.7201 -6.1578 -6.1572 -5.2829 -5.2824 -3.6460 -3.6457 0.7194 0.7195 0.7713 0.7731 1.3237 1.3240 2.9985 2.9989 3.0630 3.0673 3.3736 3.3864 3.5294 3.5338 3.6052 3.6065 4.0159 4.0167 4.4222 4.4280 4.4936 4.4951 5.4308 5.4352 6.9687 6.9716 7.5512 7.5513 8.1219 8.1255 8.6772 8.6795 8.8944 8.8981 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 = 0.2500-0.6232 0.0702 ( 7742 PWs) bands (ev): -24.8743 -24.8741 -24.1483 -24.1473 -23.6282 -23.6271 -23.0939 -23.0935 -12.7617 -12.7605 -11.6982 -11.6890 -11.5916 -11.5874 -11.2419 -11.1240 -10.4579 -10.2551 -10.2537 -10.1472 -8.8819 -8.7093 -8.6420 -8.3369 -8.2575 -8.2192 -7.9649 -7.8514 -7.5871 -7.5093 -7.4079 -7.3559 -7.1185 -7.0286 -6.7983 -6.6862 -6.2884 -6.1636 -5.2853 -5.2310 -3.6452 -3.6424 0.7281 0.7304 0.7615 0.7628 1.3256 1.3276 3.0022 3.0036 3.0564 3.0601 3.3286 3.3337 3.5123 3.5248 3.6363 3.6483 4.0133 4.0156 4.4274 4.4326 4.4827 4.4877 5.4812 5.4841 7.0210 7.0261 7.7158 7.7187 8.0351 8.0430 8.4102 8.4348 8.6869 8.6929 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 = 0.2500-0.6232 0.3453 ( 7742 PWs) bands (ev): -24.9450 -24.9449 -23.9557 -23.9554 -23.6274 -23.6274 -23.2277 -23.2275 -12.7571 -12.7545 -11.6516 -11.6492 -11.6403 -11.6349 -10.9530 -10.9446 -10.3288 -10.3207 -10.2579 -10.2567 -9.1583 -9.0806 -8.6525 -8.5376 -8.1161 -8.1036 -7.8948 -7.8930 -7.5888 -7.5056 -7.4633 -7.4537 -7.1552 -7.1326 -6.7416 -6.7402 -5.8734 -5.8689 -5.3926 -5.3891 -3.6331 -3.6284 0.7359 0.7365 0.7569 0.7586 1.2876 1.2912 3.0104 3.0104 3.0609 3.0683 3.3081 3.3137 3.5533 3.5605 3.6034 3.6047 4.0575 4.0614 4.4415 4.4454 4.4946 4.4959 5.4653 5.4690 7.2465 7.2522 7.7320 7.7392 8.2412 8.2486 8.5738 8.5803 8.7728 8.7860 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 = 0.2500-0.6232-0.4802 ( 7752 PWs) bands (ev): -24.9447 -24.9446 -23.9556 -23.9553 -23.6278 -23.6278 -23.2277 -23.2275 -12.7597 -12.7571 -11.6552 -11.6545 -11.6392 -11.6316 -10.9574 -10.9489 -10.3155 -10.3129 -10.2618 -10.2605 -9.1576 -9.0812 -8.6514 -8.5334 -8.1180 -8.0996 -7.8989 -7.8855 -7.5937 -7.4937 -7.4591 -7.4573 -7.1555 -7.1371 -6.7408 -6.7408 -5.8720 -5.8701 -5.3936 -5.3882 -3.6305 -3.6259 0.7197 0.7199 0.7562 0.7574 1.2803 1.2840 3.0515 3.0516 3.0670 3.0730 3.3419 3.3460 3.5400 3.5472 3.5722 3.5757 4.0382 4.0416 4.4793 4.4794 4.5020 4.5032 5.4505 5.4538 7.3492 7.3501 7.8769 7.8853 8.2298 8.2391 8.5133 8.5187 8.7653 8.7663 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 = 0.2500-0.6232-0.2050 ( 7768 PWs) bands (ev): -24.8739 -24.8737 -24.1484 -24.1475 -23.6284 -23.6273 -23.0939 -23.0936 -12.7646 -12.7627 -11.7002 -11.6914 -11.5934 -11.5896 -11.2402 -11.1245 -10.4503 -10.2595 -10.2576 -10.1405 -8.8841 -8.7135 -8.6326 -8.3376 -8.2598 -8.2108 -7.9604 -7.8534 -7.5847 -7.5071 -7.4073 -7.3542 -7.1200 -7.0274 -6.7983 -6.6868 -6.2890 -6.1647 -5.2852 -5.2311 -3.6430 -3.6404 0.7175 0.7197 0.7563 0.7577 1.3165 1.3185 3.0433 3.0462 3.0670 3.0703 3.3669 3.3748 3.4980 3.5071 3.5952 3.6021 3.9977 4.0011 4.4623 4.4633 4.4926 4.4955 5.4696 5.4739 7.0831 7.0866 7.7839 7.7871 8.2487 8.2584 8.3186 8.3433 8.5251 8.5333 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 = 0.2500-0.3571-0.0000 ( 7741 PWs) bands (ev): -24.8747 -24.8744 -24.1482 -24.1472 -23.6280 -23.6269 -23.0939 -23.0935 -12.7587 -12.7581 -11.6961 -11.6867 -11.5901 -11.5861 -11.2431 -11.1228 -10.4657 -10.2521 -10.2508 -10.1542 -8.8800 -8.7039 -8.6485 -8.3339 -8.2569 -8.2279 -7.9694 -7.8492 -7.5887 -7.5127 -7.4059 -7.3598 -7.1167 -7.0296 -6.7985 -6.6855 -6.2880 -6.1628 -5.2854 -5.2309 -3.6511 -3.6484 0.7416 0.7447 0.7593 0.7617 1.3295 1.3309 2.9685 2.9697 3.0366 3.0394 3.3890 3.4050 3.5198 3.5270 3.6549 3.6614 4.0339 4.0357 4.3819 4.3901 4.4850 4.4913 5.3932 5.3967 6.8846 6.8892 7.6056 7.6107 8.1648 8.1696 8.4758 8.5039 8.6037 8.6108 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 = 0.2500-0.3571 0.2752 ( 7737 PWs) bands (ev): -24.8742 -24.8742 -24.1479 -24.1479 -23.6276 -23.6276 -23.0938 -23.0938 -12.7650 -12.7639 -11.6315 -11.6311 -11.6175 -11.6170 -11.2354 -11.2341 -10.3076 -10.3055 -10.2518 -10.2511 -8.7514 -8.7382 -8.4998 -8.4944 -8.2492 -8.2359 -7.8128 -7.8126 -7.6910 -7.6852 -7.4017 -7.3979 -7.0933 -7.0907 -6.7252 -6.7201 -6.1578 -6.1572 -5.2829 -5.2824 -3.6460 -3.6457 0.7194 0.7195 0.7713 0.7731 1.3237 1.3240 2.9985 2.9989 3.0630 3.0673 3.3736 3.3864 3.5294 3.5338 3.6052 3.6065 4.0159 4.0168 4.4222 4.4280 4.4936 4.4951 5.4308 5.4352 6.9687 6.9716 7.5512 7.5513 8.1219 8.1255 8.6773 8.6796 8.8944 8.8982 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 = 0.2500-0.3571-0.5503 ( 7768 PWs) bands (ev): -24.8739 -24.8737 -24.1484 -24.1475 -23.6284 -23.6273 -23.0939 -23.0936 -12.7646 -12.7627 -11.7002 -11.6914 -11.5934 -11.5896 -11.2402 -11.1245 -10.4503 -10.2595 -10.2576 -10.1405 -8.8841 -8.7135 -8.6326 -8.3376 -8.2598 -8.2108 -7.9604 -7.8534 -7.5847 -7.5071 -7.4073 -7.3542 -7.1200 -7.0274 -6.7983 -6.6868 -6.2890 -6.1647 -5.2852 -5.2311 -3.6430 -3.6404 0.7174 0.7197 0.7563 0.7577 1.3165 1.3185 3.0433 3.0462 3.0670 3.0703 3.3669 3.3748 3.4980 3.5071 3.5952 3.6021 3.9977 4.0011 4.4623 4.4633 4.4926 4.4955 5.4696 5.4739 7.0831 7.0866 7.7839 7.7871 8.2487 8.2584 8.3186 8.3433 8.5251 8.5333 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 = 0.2500-0.3571-0.2752 ( 7737 PWs) bands (ev): -24.8742 -24.8742 -24.1479 -24.1479 -23.6276 -23.6276 -23.0938 -23.0938 -12.7650 -12.7639 -11.6315 -11.6312 -11.6175 -11.6170 -11.2354 -11.2341 -10.3076 -10.3055 -10.2518 -10.2511 -8.7514 -8.7382 -8.4998 -8.4944 -8.2492 -8.2359 -7.8128 -7.8126 -7.6910 -7.6852 -7.4017 -7.3979 -7.0933 -7.0907 -6.7252 -6.7201 -6.1578 -6.1572 -5.2829 -5.2824 -3.6460 -3.6457 0.7194 0.7195 0.7713 0.7731 1.3237 1.3240 2.9985 2.9989 3.0630 3.0673 3.3736 3.3864 3.5294 3.5338 3.6052 3.6065 4.0159 4.0167 4.4222 4.4280 4.4936 4.4951 5.4308 5.4352 6.9687 6.9716 7.5512 7.5513 8.1219 8.1255 8.6772 8.6796 8.8944 8.8981 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 0.1821 0.1403 ( 7730 PWs) bands (ev): -24.8745 -24.8745 -24.1480 -24.1480 -23.6271 -23.6271 -23.0938 -23.0938 -12.7618 -12.7618 -11.6307 -11.6307 -11.6214 -11.6214 -11.2235 -11.2235 -10.3173 -10.3173 -10.2478 -10.2478 -8.7418 -8.7418 -8.5004 -8.5004 -8.2485 -8.2485 -7.8174 -7.8174 -7.6881 -7.6881 -7.4009 -7.4009 -7.0891 -7.0891 -6.7216 -6.7216 -6.1573 -6.1573 -5.2826 -5.2826 -3.6471 -3.6471 0.7361 0.7361 0.7737 0.7737 1.3274 1.3274 2.9487 2.9487 3.0573 3.0573 3.3204 3.3204 3.5585 3.5585 3.6459 3.6459 4.0442 4.0442 4.4039 4.4039 4.4834 4.4834 5.4581 5.4581 6.9666 6.9666 7.5012 7.5012 7.9216 7.9216 8.7728 8.7729 8.8699 8.8699 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 0.1821 0.4155 ( 7742 PWs) bands (ev): -24.8743 -24.8741 -24.1483 -24.1473 -23.6282 -23.6271 -23.0939 -23.0935 -12.7617 -12.7605 -11.6982 -11.6890 -11.5916 -11.5874 -11.2419 -11.1240 -10.4579 -10.2551 -10.2537 -10.1472 -8.8819 -8.7093 -8.6420 -8.3369 -8.2575 -8.2192 -7.9649 -7.8514 -7.5871 -7.5093 -7.4079 -7.3559 -7.1185 -7.0286 -6.7983 -6.6862 -6.2884 -6.1636 -5.2853 -5.2310 -3.6452 -3.6424 0.7281 0.7304 0.7615 0.7628 1.3256 1.3276 3.0022 3.0036 3.0564 3.0601 3.3286 3.3337 3.5123 3.5248 3.6363 3.6483 4.0133 4.0156 4.4274 4.4326 4.4827 4.4877 5.4812 5.4841 7.0210 7.0261 7.7158 7.7187 8.0351 8.0430 8.4102 8.4348 8.6869 8.6929 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 0.1821-0.4100 ( 7748 PWs) bands (ev): -24.8739 -24.8739 -24.1478 -24.1478 -23.6280 -23.6280 -23.0937 -23.0937 -12.7672 -12.7672 -11.6355 -11.6355 -11.6083 -11.6083 -11.2470 -11.2470 -10.2972 -10.2972 -10.2526 -10.2526 -8.7485 -8.7485 -8.4960 -8.4960 -8.2356 -8.2356 -7.8081 -7.8081 -7.6882 -7.6882 -7.3991 -7.3991 -7.0949 -7.0949 -6.7237 -6.7237 -6.1573 -6.1573 -5.2828 -5.2828 -3.6408 -3.6408 0.7010 0.7010 0.7747 0.7747 1.3294 1.3294 3.0457 3.0457 3.0831 3.0831 3.3078 3.3078 3.5600 3.5600 3.5709 3.5709 3.9796 3.9796 4.4667 4.4667 4.4916 4.4916 5.5004 5.5004 7.0598 7.0598 7.7680 7.7680 8.0038 8.0038 8.7225 8.7225 8.8149 8.8149 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 0.4482 0.0702 ( 7742 PWs) bands (ev): -24.8743 -24.8741 -24.1483 -24.1474 -23.6282 -23.6271 -23.0939 -23.0935 -12.7617 -12.7605 -11.6982 -11.6891 -11.5916 -11.5874 -11.2419 -11.1240 -10.4579 -10.2551 -10.2537 -10.1472 -8.8819 -8.7093 -8.6420 -8.3369 -8.2575 -8.2192 -7.9649 -7.8514 -7.5871 -7.5093 -7.4079 -7.3559 -7.1185 -7.0286 -6.7983 -6.6862 -6.2885 -6.1636 -5.2853 -5.2310 -3.6452 -3.6424 0.7281 0.7304 0.7615 0.7627 1.3256 1.3276 3.0022 3.0036 3.0564 3.0601 3.3286 3.3337 3.5123 3.5248 3.6363 3.6483 4.0133 4.0156 4.4274 4.4326 4.4827 4.4877 5.4812 5.4841 7.0210 7.0261 7.7158 7.7187 8.0351 8.0430 8.4102 8.4348 8.6869 8.6929 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 0.4482 0.3453 ( 7742 PWs) bands (ev): -24.9450 -24.9449 -23.9557 -23.9554 -23.6274 -23.6274 -23.2278 -23.2275 -12.7571 -12.7545 -11.6516 -11.6492 -11.6403 -11.6348 -10.9530 -10.9446 -10.3288 -10.3207 -10.2579 -10.2567 -9.1583 -9.0806 -8.6525 -8.5376 -8.1161 -8.1036 -7.8948 -7.8930 -7.5888 -7.5056 -7.4633 -7.4537 -7.1552 -7.1326 -6.7416 -6.7402 -5.8734 -5.8689 -5.3926 -5.3891 -3.6331 -3.6284 0.7359 0.7365 0.7569 0.7586 1.2876 1.2912 3.0104 3.0104 3.0609 3.0683 3.3081 3.3137 3.5533 3.5605 3.6034 3.6047 4.0575 4.0614 4.4415 4.4454 4.4946 4.4959 5.4653 5.4690 7.2465 7.2522 7.7320 7.7392 8.2412 8.2486 8.5738 8.5803 8.7728 8.7861 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 0.4482-0.4802 ( 7752 PWs) bands (ev): -24.9447 -24.9446 -23.9556 -23.9553 -23.6278 -23.6278 -23.2277 -23.2275 -12.7597 -12.7571 -11.6552 -11.6545 -11.6392 -11.6316 -10.9574 -10.9489 -10.3155 -10.3129 -10.2618 -10.2605 -9.1576 -9.0812 -8.6514 -8.5334 -8.1180 -8.0996 -7.8989 -7.8855 -7.5937 -7.4937 -7.4591 -7.4573 -7.1555 -7.1371 -6.7408 -6.7408 -5.8720 -5.8701 -5.3936 -5.3882 -3.6305 -3.6259 0.7197 0.7199 0.7562 0.7574 1.2803 1.2840 3.0515 3.0516 3.0670 3.0730 3.3419 3.3460 3.5400 3.5472 3.5722 3.5757 4.0382 4.0416 4.4793 4.4794 4.5020 4.5032 5.4505 5.4538 7.3492 7.3501 7.8769 7.8853 8.2298 8.2391 8.5133 8.5187 8.7653 8.7663 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 0.4482-0.2050 ( 7768 PWs) bands (ev): -24.8739 -24.8737 -24.1484 -24.1475 -23.6284 -23.6273 -23.0939 -23.0936 -12.7646 -12.7627 -11.7002 -11.6914 -11.5934 -11.5896 -11.2402 -11.1245 -10.4503 -10.2595 -10.2576 -10.1405 -8.8841 -8.7135 -8.6326 -8.3376 -8.2598 -8.2108 -7.9604 -7.8534 -7.5847 -7.5071 -7.4073 -7.3542 -7.1200 -7.0274 -6.7983 -6.6868 -6.2890 -6.1647 -5.2852 -5.2311 -3.6430 -3.6404 0.7174 0.7197 0.7563 0.7577 1.3165 1.3185 3.0433 3.0462 3.0670 3.0703 3.3669 3.3748 3.4980 3.5071 3.5952 3.6021 3.9977 4.0011 4.4623 4.4633 4.4926 4.4955 5.4696 5.4739 7.0831 7.0866 7.7839 7.7871 8.2487 8.2584 8.3186 8.3433 8.5251 8.5333 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 =-0.5000-0.3500 0.2806 ( 7748 PWs) bands (ev): -24.8739 -24.8739 -24.1478 -24.1478 -23.6280 -23.6280 -23.0937 -23.0937 -12.7672 -12.7672 -11.6355 -11.6355 -11.6083 -11.6083 -11.2470 -11.2470 -10.2972 -10.2972 -10.2526 -10.2526 -8.7485 -8.7485 -8.4960 -8.4960 -8.2356 -8.2356 -7.8081 -7.8081 -7.6882 -7.6882 -7.3991 -7.3991 -7.0949 -7.0949 -6.7237 -6.7237 -6.1573 -6.1573 -5.2828 -5.2828 -3.6408 -3.6408 0.7010 0.7010 0.7747 0.7747 1.3294 1.3294 3.0457 3.0457 3.0831 3.0831 3.3078 3.3078 3.5600 3.5600 3.5709 3.5709 3.9796 3.9796 4.4667 4.4667 4.4916 4.4916 5.5004 5.5004 7.0598 7.0598 7.7680 7.7680 8.0038 8.0038 8.7225 8.7225 8.8149 8.8149 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 =-0.5000-0.3500 0.5558 ( 7752 PWs) bands (ev): -24.9447 -24.9446 -23.9556 -23.9553 -23.6278 -23.6278 -23.2277 -23.2275 -12.7597 -12.7571 -11.6552 -11.6545 -11.6392 -11.6316 -10.9574 -10.9489 -10.3155 -10.3129 -10.2618 -10.2605 -9.1576 -9.0812 -8.6514 -8.5334 -8.1180 -8.0996 -7.8989 -7.8855 -7.5937 -7.4937 -7.4591 -7.4573 -7.1555 -7.1371 -6.7408 -6.7408 -5.8720 -5.8701 -5.3936 -5.3882 -3.6305 -3.6259 0.7197 0.7199 0.7562 0.7574 1.2803 1.2840 3.0515 3.0516 3.0670 3.0730 3.3419 3.3460 3.5400 3.5472 3.5722 3.5757 4.0382 4.0416 4.4793 4.4794 4.5020 4.5032 5.4505 5.4538 7.3492 7.3501 7.8769 7.8853 8.2298 8.2391 8.5133 8.5187 8.7653 8.7663 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 =-0.5000-0.3500-0.2697 ( 7724 PWs) bands (ev): -24.9998 -24.9998 -23.6285 -23.6285 -23.6268 -23.6268 -23.5124 -23.5124 -12.7455 -12.7455 -11.6758 -11.6758 -11.6718 -11.6718 -10.4170 -10.4170 -10.2858 -10.2858 -10.2690 -10.2690 -9.8228 -9.8228 -8.6463 -8.6463 -7.9748 -7.9748 -7.8823 -7.8823 -7.5400 -7.5400 -7.3120 -7.3120 -7.2828 -7.2828 -6.7420 -6.7420 -5.7538 -5.7538 -5.4126 -5.4126 -3.6194 -3.6194 0.7374 0.7374 0.7409 0.7409 1.2229 1.2229 3.0555 3.0555 3.0565 3.0565 3.3690 3.3690 3.5592 3.5592 3.5894 3.5894 4.0951 4.0951 4.4931 4.4931 4.5119 4.5119 5.3924 5.3924 7.8451 7.8451 8.2293 8.2293 8.3703 8.3703 8.3891 8.3891 8.5906 8.5907 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 4.7661 ev ! total energy = -378.03818593 Ry Harris-Foulkes estimate = -378.03818594 Ry estimated scf accuracy < 8.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -133.06971131 Ry hartree contribution = 92.98844958 Ry xc contribution = -111.23337986 Ry ewald contribution = -226.72354435 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file Rb4CO4.save init_run : 13.48s CPU 31.88s WALL ( 1 calls) electrons : 441.38s CPU 457.97s WALL ( 1 calls) Called by init_run: wfcinit : 9.09s CPU 10.06s WALL ( 1 calls) potinit : 1.70s CPU 4.41s WALL ( 1 calls) Called by electrons: c_bands : 374.48s CPU 385.14s WALL ( 16 calls) sum_band : 56.30s CPU 59.56s WALL ( 16 calls) v_of_rho : 2.26s CPU 3.88s WALL ( 17 calls) v_h : 0.03s CPU 0.07s WALL ( 17 calls) v_xc : 2.23s CPU 3.03s WALL ( 17 calls) newd : 8.00s CPU 9.28s WALL ( 17 calls) mix_rho : 0.51s CPU 1.70s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.57s CPU 0.83s WALL ( 1188 calls) cegterg : 362.08s CPU 372.37s WALL ( 576 calls) Called by sum_band: sum_band:bec : 4.10s CPU 4.22s WALL ( 576 calls) addusdens : 3.25s CPU 3.39s WALL ( 16 calls) Called by *egterg: h_psi : 201.60s CPU 207.06s WALL ( 2950 calls) s_psi : 19.06s CPU 19.48s WALL ( 2950 calls) g_psi : 0.31s CPU 0.33s WALL ( 2338 calls) cdiaghg : 92.98s CPU 93.73s WALL ( 2914 calls) cegterg:over : 22.74s CPU 22.39s WALL ( 2338 calls) cegterg:upda : 6.58s CPU 7.26s WALL ( 2338 calls) cegterg:last : 3.12s CPU 3.29s WALL ( 576 calls) Called by h_psi: h_psi:vloc : 163.16s CPU 167.69s WALL ( 2950 calls) h_psi:vnl : 38.11s CPU 38.89s WALL ( 2950 calls) add_vuspsi : 14.89s CPU 15.79s WALL ( 2950 calls) General routines calbec : 32.56s CPU 32.57s WALL ( 3526 calls) fft : 2.81s CPU 4.76s WALL ( 511 calls) ffts : 0.54s CPU 0.57s WALL ( 132 calls) fftw : 187.41s CPU 193.47s WALL ( 527332 calls) interpolate : 1.34s CPU 1.52s WALL ( 132 calls) Parallel routines fft_scatter : 113.90s CPU 118.59s WALL ( 527975 calls) PWSCF : 7m47.69s CPU 9m 3.79s WALL This run was terminated on: 0:29:20 10Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=