Program PWSCF v.5.1.1 starts on 10Nov2015 at 10: 4:59 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 62 36 10 2615 1131 178 Max 63 37 11 2619 1147 182 Sum 2991 1731 499 125575 54713 8595 bravais-lattice index = 14 lattice parameter (alat) = 11.0477 a.u. unit-cell volume = 1257.2730 (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)= 11.047687 celldm(2)= 1.000000 celldm(3)= 0.989786 celldm(4)= 0.050028 celldm(5)= 0.050028 celldm(6)= -0.325432 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.325432 0.945566 0.000000 ) a(3) = ( 0.049517 0.069410 0.986107 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.344166 -0.074440 ) b(2) = ( 0.000000 1.057568 -0.074440 ) b(3) = ( 0.000000 0.000000 1.014089 ) 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 0.2535223), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5070446), wk = 0.0156250 k( 4) = ( 0.0000000 0.2643920 -0.0186099), wk = 0.0312500 k( 5) = ( 0.0000000 0.2643920 0.2349124), wk = 0.0312500 k( 6) = ( 0.0000000 0.2643920 -0.5256545), wk = 0.0312500 k( 7) = ( 0.0000000 0.2643920 -0.2721322), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5287841 0.0372198), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5287841 0.2907422), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5287841 -0.4698248), wk = 0.0156250 k( 11) = ( 0.2500000 0.0860416 -0.0186099), wk = 0.0312500 k( 12) = ( 0.2500000 0.0860416 0.2349124), wk = 0.0312500 k( 13) = ( 0.2500000 0.0860416 -0.5256545), wk = 0.0312500 k( 14) = ( 0.2500000 0.0860416 -0.2721322), wk = 0.0312500 k( 15) = ( 0.2500000 0.3504336 -0.0372198), wk = 0.0312500 k( 16) = ( 0.2500000 0.3504336 0.2163025), wk = 0.0312500 k( 17) = ( 0.2500000 0.3504336 -0.5442645), wk = 0.0312500 k( 18) = ( 0.2500000 0.3504336 -0.2907422), wk = 0.0312500 k( 19) = ( 0.2500000 -0.4427425 0.0186099), wk = 0.0312500 k( 20) = ( 0.2500000 -0.4427425 0.2721322), wk = 0.0312500 k( 21) = ( 0.2500000 -0.4427425 -0.4884347), wk = 0.0312500 k( 22) = ( 0.2500000 -0.4427425 -0.2349124), wk = 0.0312500 k( 23) = ( 0.2500000 -0.1783505 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.1783505 0.2535223), wk = 0.0312500 k( 25) = ( 0.2500000 -0.1783505 -0.5070446), wk = 0.0312500 k( 26) = ( 0.2500000 -0.1783505 -0.2535223), wk = 0.0312500 k( 27) = ( -0.5000000 -0.1720832 0.0372198), wk = 0.0156250 k( 28) = ( -0.5000000 -0.1720832 0.2907422), wk = 0.0312500 k( 29) = ( -0.5000000 -0.1720832 -0.4698248), wk = 0.0156250 k( 30) = ( -0.5000000 0.0923089 0.0186099), wk = 0.0312500 k( 31) = ( -0.5000000 0.0923089 0.2721322), wk = 0.0312500 k( 32) = ( -0.5000000 0.0923089 -0.4884347), wk = 0.0312500 k( 33) = ( -0.5000000 0.0923089 -0.2349124), wk = 0.0312500 k( 34) = ( -0.5000000 -0.7008672 0.0744397), wk = 0.0156250 k( 35) = ( -0.5000000 -0.7008672 0.3279620), wk = 0.0312500 k( 36) = ( -0.5000000 -0.7008672 -0.4326049), 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: 125575 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 54713 G-vectors FFT dimensions: ( 50, 50, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 302, 76) NL pseudopotentials 0.47 Mb ( 151, 206) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2619) G-vector shells 0.02 Mb ( 2521) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.40 Mb ( 302, 304) Each subspace H/S matrix 1.41 Mb ( 304, 304) Each matrix 0.48 Mb ( 206, 2, 76) Arrays for rho mixing 1.00 Mb ( 8192, 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 56.5 secs per-process dynamical memory: 59.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.2 total cpu time spent up to now is 89.1 secs total energy = -378.63568004 Ry Harris-Foulkes estimate = -379.65369088 Ry estimated scf accuracy < 2.31384087 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.62E-03, avg # of iterations = 3.1 total cpu time spent up to now is 108.7 secs total energy = -378.94358582 Ry Harris-Foulkes estimate = -379.00184160 Ry estimated scf accuracy < 0.17223663 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.69E-04, avg # of iterations = 6.4 total cpu time spent up to now is 142.5 secs total energy = -379.00939231 Ry Harris-Foulkes estimate = -379.03734901 Ry estimated scf accuracy < 0.10275281 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.61E-04, avg # of iterations = 1.0 total cpu time spent up to now is 156.5 secs total energy = -378.99201187 Ry Harris-Foulkes estimate = -379.01273184 Ry estimated scf accuracy < 0.04432607 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.93E-05, avg # of iterations = 4.0 total cpu time spent up to now is 182.7 secs total energy = -379.04512738 Ry Harris-Foulkes estimate = -379.06466713 Ry estimated scf accuracy < 0.17581351 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.93E-05, avg # of iterations = 1.0 total cpu time spent up to now is 196.6 secs total energy = -378.99891875 Ry Harris-Foulkes estimate = -379.04553920 Ry estimated scf accuracy < 0.14132106 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.93E-05, avg # of iterations = 3.1 total cpu time spent up to now is 217.5 secs total energy = -379.01318007 Ry Harris-Foulkes estimate = -379.01785337 Ry estimated scf accuracy < 0.00893687 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-05, avg # of iterations = 3.4 total cpu time spent up to now is 240.0 secs total energy = -379.01648538 Ry Harris-Foulkes estimate = -379.01651383 Ry estimated scf accuracy < 0.00148849 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.33E-06, avg # of iterations = 5.6 total cpu time spent up to now is 263.6 secs total energy = -379.01626825 Ry Harris-Foulkes estimate = -379.01669954 Ry estimated scf accuracy < 0.00185025 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.33E-06, avg # of iterations = 2.0 total cpu time spent up to now is 279.3 secs total energy = -379.01613602 Ry Harris-Foulkes estimate = -379.01633740 Ry estimated scf accuracy < 0.00072326 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.13E-06, avg # of iterations = 3.0 total cpu time spent up to now is 297.7 secs total energy = -379.01617929 Ry Harris-Foulkes estimate = -379.01621862 Ry estimated scf accuracy < 0.00009325 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.46E-07, avg # of iterations = 3.9 total cpu time spent up to now is 318.5 secs total energy = -379.01620009 Ry Harris-Foulkes estimate = -379.01619934 Ry estimated scf accuracy < 0.00000112 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.76E-09, avg # of iterations = 4.7 total cpu time spent up to now is 346.7 secs total energy = -379.01620117 Ry Harris-Foulkes estimate = -379.01620240 Ry estimated scf accuracy < 0.00000435 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.76E-09, avg # of iterations = 3.8 total cpu time spent up to now is 366.3 secs total energy = -379.01620111 Ry Harris-Foulkes estimate = -379.01620144 Ry estimated scf accuracy < 0.00000087 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.35E-09, avg # of iterations = 3.0 total cpu time spent up to now is 385.2 secs total energy = -379.01620126 Ry Harris-Foulkes estimate = -379.01620126 Ry estimated scf accuracy < 0.00000001 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.23E-11, avg # of iterations = 4.0 total cpu time spent up to now is 409.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6835 PWs) bands (ev): -21.4312 -21.4312 -21.0765 -21.0765 -20.9328 -20.9328 -20.6328 -20.6328 -14.4367 -14.4367 -11.2188 -11.2188 -11.1901 -11.1901 -11.1192 -11.1192 -6.3687 -6.3687 -6.1714 -6.1714 -5.8442 -5.8442 -5.6379 -5.6379 -5.4231 -5.4231 -5.1705 -5.1705 -5.0844 -5.0844 -4.8442 -4.8442 -4.7793 -4.7793 -4.4985 -4.4985 -4.3841 -4.3841 -4.1505 -4.1505 -1.8040 -1.8040 0.7116 0.7116 0.7869 0.7869 0.9086 0.9086 3.8530 3.8530 3.9341 3.9341 4.7260 4.7260 4.8475 4.8475 4.8674 4.8674 5.3347 5.3347 5.3990 5.3990 5.5843 5.5843 7.1699 7.1699 9.3625 9.3625 9.7580 9.7580 10.3529 10.3529 10.6792 10.6792 11.3922 11.3922 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 0.2535 ( 6825 PWs) bands (ev): -21.4234 -21.4234 -21.0843 -21.0843 -20.9327 -20.9327 -20.6318 -20.6318 -14.4511 -14.4506 -11.2176 -11.2175 -11.1930 -11.1912 -11.1088 -11.1077 -6.3777 -6.3615 -6.1900 -6.1871 -5.8431 -5.8137 -5.6626 -5.6129 -5.4943 -5.4659 -5.2026 -5.1760 -5.0221 -4.9794 -4.9284 -4.8861 -4.7169 -4.6979 -4.4850 -4.4320 -4.3674 -4.3492 -4.1928 -4.1623 -1.7641 -1.7614 0.6792 0.6837 0.7747 0.7756 0.8541 0.8596 3.8526 3.8527 3.8620 3.8663 4.5166 4.5261 4.7640 4.7720 4.8583 4.8598 5.4053 5.4098 5.4955 5.4968 5.5947 5.5994 7.6547 7.6552 9.3738 9.3787 9.4862 9.4868 10.2829 10.2830 10.6338 10.6368 11.2662 11.2708 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 0.0000-0.5070 ( 6812 PWs) bands (ev): -21.4153 -21.4153 -21.0925 -21.0925 -20.9325 -20.9325 -20.6309 -20.6309 -14.4649 -14.4649 -11.2162 -11.2162 -11.1854 -11.1854 -11.1066 -11.1066 -6.3654 -6.3654 -6.2030 -6.2030 -5.8281 -5.8281 -5.6432 -5.6432 -5.5059 -5.5059 -5.2033 -5.2033 -5.0118 -5.0118 -4.8834 -4.8834 -4.6269 -4.6269 -4.4193 -4.4193 -4.3385 -4.3385 -4.2200 -4.2200 -1.7227 -1.7227 0.6274 0.6274 0.7635 0.7635 0.8320 0.8320 3.8142 3.8142 3.8534 3.8534 4.2584 4.2584 4.7709 4.7709 4.8603 4.8603 5.5001 5.5001 5.5829 5.5829 5.5963 5.5963 8.2541 8.2541 9.2453 9.2453 9.2728 9.2728 10.2405 10.2405 10.6171 10.6171 11.0981 11.0981 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 0.2644-0.0186 ( 6829 PWs) bands (ev): -21.4247 -21.4247 -21.0598 -21.0598 -20.9556 -20.9556 -20.6336 -20.6336 -14.4498 -14.4494 -11.2186 -11.2167 -11.1807 -11.1797 -11.1162 -11.1157 -6.3987 -6.3462 -6.1587 -6.0316 -5.8907 -5.8188 -5.6353 -5.5607 -5.4616 -5.3669 -5.2192 -5.1609 -5.1113 -5.0586 -4.9081 -4.8362 -4.7712 -4.6869 -4.6018 -4.5395 -4.4514 -4.3749 -4.2156 -4.1775 -1.7258 -1.7195 0.7094 0.7154 0.7665 0.7712 0.8850 0.8876 3.8282 3.8335 3.8800 3.8839 4.4665 4.4717 4.7794 4.7882 4.9011 4.9106 5.3829 5.3889 5.4606 5.4654 5.5532 5.5602 7.6802 7.6871 9.3031 9.3202 9.6438 9.6605 10.5933 10.5998 10.7822 10.7953 11.1875 11.1982 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 0.2644 0.2349 ( 6843 PWs) bands (ev): -21.4180 -21.4180 -21.0669 -21.0669 -20.9552 -20.9552 -20.6323 -20.6323 -14.4647 -14.4642 -11.2184 -11.2167 -11.1814 -11.1786 -11.1083 -11.1076 -6.3948 -6.3549 -6.1683 -6.0705 -5.8873 -5.7490 -5.6169 -5.5877 -5.4944 -5.4137 -5.2115 -5.1798 -5.0772 -5.0064 -4.8844 -4.8363 -4.7183 -4.6511 -4.5753 -4.5103 -4.4154 -4.3692 -4.2576 -4.2308 -1.7140 -1.7108 0.6986 0.7072 0.7463 0.7530 0.8333 0.8379 3.8151 3.8185 3.8383 3.8457 4.4748 4.4830 4.6504 4.6682 4.8314 4.8456 5.4554 5.4590 5.5062 5.5128 5.5798 5.5885 7.9633 7.9782 9.3729 9.3917 9.5879 9.6032 10.3074 10.3140 10.7154 10.7238 11.2983 11.3096 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 0.2644-0.5257 ( 6831 PWs) bands (ev): -21.4127 -21.4127 -21.0695 -21.0694 -20.9556 -20.9555 -20.6336 -20.6336 -14.4793 -14.4790 -11.2171 -11.2155 -11.1728 -11.1717 -11.1063 -11.1060 -6.3822 -6.3391 -6.1909 -6.0901 -5.9070 -5.7826 -5.6363 -5.5569 -5.5025 -5.4037 -5.2417 -5.1719 -5.0112 -4.9712 -4.9026 -4.8531 -4.7159 -4.6678 -4.5557 -4.4931 -4.3708 -4.3445 -4.2470 -4.2095 -1.6853 -1.6819 0.6621 0.6677 0.7293 0.7322 0.8122 0.8145 3.7328 3.7358 3.8236 3.8277 4.4008 4.4072 4.5871 4.5989 4.8227 4.8292 5.4858 5.4975 5.5708 5.5832 5.6280 5.6337 8.3556 8.3725 9.2338 9.2507 9.5819 9.5937 10.1377 10.1447 10.9375 10.9391 11.2812 11.2819 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 0.2644-0.2721 ( 6829 PWs) bands (ev): -21.4196 -21.4196 -21.0621 -21.0620 -20.9561 -20.9561 -20.6349 -20.6349 -14.4647 -14.4640 -11.2176 -11.2157 -11.1809 -11.1798 -11.1059 -11.1049 -6.3906 -6.3313 -6.1800 -6.0518 -5.9092 -5.8292 -5.6237 -5.5906 -5.4650 -5.3993 -5.2176 -5.1666 -5.0352 -4.9869 -4.9007 -4.8616 -4.7883 -4.7369 -4.5775 -4.5207 -4.3992 -4.3536 -4.2087 -4.1453 -1.6968 -1.6901 0.6907 0.6922 0.7453 0.7499 0.8441 0.8492 3.7684 3.7769 3.8309 3.8341 4.4963 4.5077 4.6749 4.6771 4.8098 4.8145 5.4111 5.4226 5.5428 5.5501 5.5865 5.5973 8.0108 8.0186 9.2087 9.2256 9.6392 9.6424 10.3928 10.3992 11.1099 11.1231 11.2379 11.2554 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 = 0.0000-0.5288 0.0372 ( 6850 PWs) bands (ev): -21.4181 -21.4181 -21.0258 -21.0258 -20.9958 -20.9958 -20.6345 -20.6345 -14.4624 -14.4624 -11.2130 -11.2130 -11.1714 -11.1714 -11.1152 -11.1152 -6.3846 -6.3846 -6.0224 -6.0224 -5.8483 -5.8483 -5.5703 -5.5703 -5.4040 -5.4040 -5.2040 -5.2040 -5.0354 -5.0354 -4.9003 -4.9003 -4.7439 -4.7439 -4.6724 -4.6724 -4.4019 -4.4019 -4.2350 -4.2350 -1.6420 -1.6420 0.6870 0.6870 0.7584 0.7584 0.8796 0.8796 3.8214 3.8214 3.8452 3.8452 4.2074 4.2074 4.7590 4.7590 4.9356 4.9356 5.4475 5.4475 5.4835 5.4835 5.5676 5.5676 8.3963 8.3963 8.8686 8.8686 9.7597 9.7597 10.6804 10.6804 10.9043 10.9043 11.2586 11.2587 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 = 0.0000-0.5288 0.2907 ( 6850 PWs) bands (ev): -21.4141 -21.4141 -21.0232 -21.0232 -21.0001 -21.0000 -20.6354 -20.6354 -14.4781 -14.4776 -11.2135 -11.2133 -11.1706 -11.1684 -11.1077 -11.1070 -6.3821 -6.3591 -6.0855 -6.0375 -5.8453 -5.8176 -5.6080 -5.5761 -5.3971 -5.3180 -5.2438 -5.2217 -5.0476 -4.9747 -4.8745 -4.8421 -4.7887 -4.7295 -4.7007 -4.6053 -4.4366 -4.3563 -4.2592 -4.2106 -1.6452 -1.6427 0.6695 0.6715 0.7331 0.7429 0.8477 0.8518 3.7491 3.7551 3.8193 3.8235 4.2862 4.2899 4.7039 4.7219 4.8076 4.8217 5.4511 5.4649 5.5251 5.5364 5.6202 5.6246 8.4471 8.4619 8.9706 8.9766 9.8861 9.8953 10.5259 10.5386 11.0458 11.0570 11.2462 11.2553 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 = 0.0000-0.5288-0.4698 ( 6838 PWs) bands (ev): -21.4101 -21.4101 -21.0206 -21.0206 -21.0045 -21.0045 -20.6363 -20.6363 -14.4932 -14.4932 -11.2138 -11.2138 -11.1593 -11.1593 -11.1084 -11.1084 -6.3570 -6.3570 -6.1011 -6.1011 -5.8150 -5.8150 -5.6072 -5.6072 -5.3261 -5.3261 -5.2250 -5.2250 -5.0015 -5.0015 -4.8433 -4.8433 -4.7697 -4.7697 -4.6400 -4.6400 -4.3748 -4.3748 -4.2350 -4.2350 -1.6451 -1.6451 0.6470 0.6470 0.7241 0.7241 0.8229 0.8229 3.6820 3.6820 3.8093 3.8093 4.3570 4.3570 4.5572 4.5572 4.8140 4.8140 5.4861 5.4861 5.5649 5.5649 5.6756 5.6756 8.5060 8.5060 9.1305 9.1305 10.0289 10.0289 10.2660 10.2660 11.2086 11.2086 11.3318 11.3318 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 0.0860-0.0186 ( 6829 PWs) bands (ev): -21.4247 -21.4247 -21.0598 -21.0598 -20.9556 -20.9556 -20.6336 -20.6336 -14.4498 -14.4494 -11.2186 -11.2167 -11.1807 -11.1797 -11.1162 -11.1157 -6.3987 -6.3462 -6.1587 -6.0316 -5.8907 -5.8188 -5.6353 -5.5607 -5.4616 -5.3669 -5.2192 -5.1609 -5.1113 -5.0586 -4.9081 -4.8362 -4.7712 -4.6869 -4.6018 -4.5395 -4.4514 -4.3749 -4.2156 -4.1775 -1.7258 -1.7195 0.7094 0.7154 0.7665 0.7712 0.8850 0.8876 3.8282 3.8335 3.8800 3.8839 4.4665 4.4717 4.7794 4.7882 4.9011 4.9106 5.3829 5.3889 5.4606 5.4654 5.5532 5.5602 7.6802 7.6871 9.3031 9.3202 9.6438 9.6605 10.5933 10.5998 10.7822 10.7953 11.1875 11.1982 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 0.0860 0.2349 ( 6843 PWs) bands (ev): -21.4180 -21.4180 -21.0669 -21.0669 -20.9552 -20.9552 -20.6323 -20.6323 -14.4647 -14.4642 -11.2184 -11.2167 -11.1814 -11.1786 -11.1083 -11.1076 -6.3948 -6.3549 -6.1683 -6.0705 -5.8873 -5.7490 -5.6169 -5.5877 -5.4944 -5.4137 -5.2115 -5.1798 -5.0772 -5.0064 -4.8844 -4.8363 -4.7183 -4.6511 -4.5753 -4.5103 -4.4154 -4.3692 -4.2576 -4.2308 -1.7140 -1.7108 0.6986 0.7072 0.7463 0.7530 0.8333 0.8379 3.8151 3.8185 3.8383 3.8457 4.4748 4.4830 4.6504 4.6682 4.8314 4.8456 5.4554 5.4590 5.5062 5.5128 5.5798 5.5885 7.9633 7.9782 9.3729 9.3917 9.5879 9.6032 10.3074 10.3140 10.7154 10.7238 11.2983 11.3096 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 0.0860-0.5257 ( 6831 PWs) bands (ev): -21.4127 -21.4127 -21.0695 -21.0694 -20.9556 -20.9555 -20.6336 -20.6336 -14.4793 -14.4790 -11.2171 -11.2155 -11.1728 -11.1717 -11.1063 -11.1060 -6.3822 -6.3391 -6.1909 -6.0901 -5.9070 -5.7826 -5.6363 -5.5569 -5.5025 -5.4037 -5.2417 -5.1719 -5.0112 -4.9712 -4.9026 -4.8531 -4.7159 -4.6678 -4.5557 -4.4931 -4.3708 -4.3445 -4.2470 -4.2095 -1.6853 -1.6819 0.6621 0.6677 0.7293 0.7322 0.8122 0.8145 3.7328 3.7358 3.8236 3.8277 4.4008 4.4072 4.5871 4.5989 4.8227 4.8292 5.4858 5.4975 5.5708 5.5832 5.6280 5.6337 8.3556 8.3725 9.2338 9.2507 9.5819 9.5937 10.1377 10.1447 10.9375 10.9391 11.2814 11.2818 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 0.0860-0.2721 ( 6829 PWs) bands (ev): -21.4196 -21.4196 -21.0621 -21.0620 -20.9561 -20.9561 -20.6349 -20.6349 -14.4647 -14.4640 -11.2176 -11.2157 -11.1809 -11.1798 -11.1059 -11.1049 -6.3906 -6.3313 -6.1800 -6.0518 -5.9092 -5.8292 -5.6237 -5.5906 -5.4650 -5.3993 -5.2176 -5.1666 -5.0352 -4.9869 -4.9007 -4.8616 -4.7883 -4.7369 -4.5775 -4.5207 -4.3992 -4.3536 -4.2087 -4.1453 -1.6968 -1.6901 0.6907 0.6922 0.7453 0.7499 0.8441 0.8492 3.7684 3.7769 3.8309 3.8341 4.4963 4.5077 4.6749 4.6771 4.8098 4.8145 5.4111 5.4226 5.5428 5.5501 5.5865 5.5973 8.0108 8.0186 9.2087 9.2256 9.6392 9.6424 10.3928 10.3992 11.1099 11.1231 11.2379 11.2554 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 0.3504-0.0372 ( 6820 PWs) bands (ev): -21.4185 -21.4185 -21.0140 -21.0139 -21.0073 -21.0072 -20.6345 -20.6344 -14.4627 -14.4623 -11.2125 -11.2106 -11.1752 -11.1745 -11.1130 -11.1128 -6.3816 -6.3751 -6.0265 -5.9827 -5.8702 -5.8532 -5.6330 -5.5623 -5.4674 -5.3606 -5.2078 -5.1965 -5.0075 -4.9884 -4.8837 -4.8697 -4.7979 -4.7398 -4.7057 -4.6534 -4.3981 -4.3966 -4.2544 -4.2350 -1.6503 -1.6437 0.7182 0.7188 0.7668 0.7668 0.8420 0.8447 3.8081 3.8093 3.8353 3.8372 4.3913 4.3950 4.5966 4.6018 4.9295 4.9330 5.3881 5.4010 5.5449 5.5463 5.5665 5.5804 8.1473 8.1561 9.3058 9.3356 9.4120 9.4141 10.7153 10.7219 10.9354 10.9456 11.3790 11.3863 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 0.3504 0.2163 ( 6851 PWs) bands (ev): -21.4131 -21.4131 -21.0199 -21.0198 -21.0071 -21.0070 -20.6325 -20.6325 -14.4788 -14.4788 -11.2140 -11.2120 -11.1657 -11.1639 -11.1127 -11.1122 -6.3806 -6.3696 -6.0444 -6.0022 -5.8615 -5.8144 -5.6482 -5.6150 -5.3616 -5.3446 -5.2512 -5.2138 -5.0681 -4.9385 -4.8693 -4.8416 -4.7719 -4.7189 -4.6628 -4.5988 -4.4237 -4.3992 -4.2799 -4.2450 -1.6534 -1.6493 0.7261 0.7294 0.7630 0.7642 0.7755 0.7820 3.7401 3.7433 3.8030 3.8038 4.4822 4.4847 4.6030 4.6106 4.7470 4.7554 5.4573 5.4706 5.5495 5.5667 5.6094 5.6111 8.3378 8.3637 9.3083 9.3409 9.6611 9.6615 10.2848 10.2923 10.9597 10.9685 11.5116 11.5187 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 0.3504-0.5443 ( 6849 PWs) bands (ev): -21.4102 -21.4102 -21.0180 -21.0179 -21.0069 -21.0068 -20.6364 -20.6364 -14.4936 -14.4932 -11.2136 -11.2116 -11.1633 -11.1626 -11.1058 -11.1057 -6.3577 -6.3548 -6.0916 -6.0493 -5.8922 -5.8338 -5.5986 -5.5668 -5.3298 -5.3107 -5.2553 -5.1931 -5.0449 -4.9927 -4.8570 -4.8248 -4.7655 -4.7494 -4.6905 -4.6306 -4.3804 -4.3519 -4.2428 -4.2336 -1.6502 -1.6443 0.6981 0.7006 0.7433 0.7461 0.7545 0.7545 3.6739 3.6789 3.7965 3.7970 4.4640 4.4654 4.6111 4.6192 4.6715 4.6721 5.4377 5.4495 5.6199 5.6345 5.6644 5.6647 8.5394 8.5618 9.1285 9.1559 9.9139 9.9254 10.1713 10.1801 11.0880 11.0883 11.3988 11.4005 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 0.3504-0.2907 ( 6854 PWs) bands (ev): -21.4157 -21.4156 -21.0119 -21.0119 -21.0071 -21.0070 -20.6384 -20.6384 -14.4776 -14.4767 -11.2121 -11.2102 -11.1806 -11.1780 -11.0998 -11.0992 -6.3670 -6.3574 -6.0786 -6.0408 -5.8903 -5.8613 -5.5568 -5.5548 -5.4354 -5.3020 -5.1963 -5.1494 -5.0124 -5.0005 -4.9285 -4.8576 -4.8149 -4.7879 -4.7351 -4.6487 -4.4002 -4.3533 -4.2166 -4.1733 -1.6476 -1.6389 0.6920 0.6954 0.7557 0.7560 0.7995 0.8101 3.7517 3.7636 3.8048 3.8057 4.4409 4.4496 4.6043 4.6106 4.7827 4.7841 5.3735 5.3864 5.5978 5.5985 5.6281 5.6405 8.3153 8.3189 9.1286 9.1537 9.5789 9.5816 10.8165 10.8208 11.1047 11.1285 11.1763 11.1842 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 = 0.2500-0.4427 0.0186 ( 6838 PWs) bands (ev): -21.4166 -21.4166 -21.0599 -21.0599 -20.9638 -20.9638 -20.6313 -20.6313 -14.4702 -14.4697 -11.2135 -11.2111 -11.1898 -11.1886 -11.1116 -11.1109 -6.4131 -6.3790 -6.0813 -5.9765 -5.9257 -5.8649 -5.6358 -5.6063 -5.4066 -5.3729 -5.2699 -5.2080 -5.0227 -4.9742 -4.8865 -4.8205 -4.7323 -4.6700 -4.5910 -4.5329 -4.4312 -4.3383 -4.2398 -4.1963 -1.6610 -1.6575 0.6656 0.6718 0.7385 0.7424 0.8384 0.8403 3.7569 3.7608 3.8621 3.8668 4.2831 4.2880 4.5579 4.5709 4.9450 4.9507 5.4517 5.4674 5.4934 5.4980 5.5897 5.6034 8.4400 8.4480 9.0305 9.0361 9.6734 9.6859 10.4163 10.4263 10.7640 10.7736 11.1855 11.1917 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 = 0.2500-0.4427 0.2721 ( 6850 PWs) bands (ev): -21.4132 -21.4132 -21.0597 -21.0597 -20.9653 -20.9653 -20.6319 -20.6319 -14.4865 -14.4861 -11.2146 -11.2128 -11.1830 -11.1822 -11.1069 -11.1060 -6.4055 -6.3573 -6.1002 -6.0091 -5.9487 -5.8554 -5.6720 -5.6086 -5.3775 -5.3129 -5.2335 -5.1940 -5.0359 -4.9703 -4.8741 -4.8024 -4.7471 -4.6775 -4.5634 -4.5133 -4.4244 -4.3551 -4.2388 -4.1802 -1.6473 -1.6442 0.6671 0.6744 0.7199 0.7290 0.7757 0.7813 3.7460 3.7501 3.7700 3.7740 4.3290 4.3340 4.5855 4.5970 4.7628 4.7716 5.5226 5.5352 5.5460 5.5518 5.6012 5.6115 8.5649 8.5825 9.0555 9.0635 9.7791 9.7924 10.3444 10.3542 10.8024 10.8111 11.2803 11.2885 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 = 0.2500-0.4427-0.4884 ( 6862 PWs) bands (ev): -21.4107 -21.4107 -21.0605 -21.0605 -20.9619 -20.9618 -20.6358 -20.6358 -14.5013 -14.5009 -11.2155 -11.2138 -11.1814 -11.1802 -11.1008 -11.1004 -6.3828 -6.3539 -6.1365 -6.0621 -5.9563 -5.8481 -5.6684 -5.5859 -5.3339 -5.2415 -5.2044 -5.1484 -5.0359 -4.9456 -4.8842 -4.8432 -4.7795 -4.6913 -4.5501 -4.5145 -4.4032 -4.3554 -4.2142 -4.1866 -1.6451 -1.6391 0.6440 0.6501 0.6908 0.6934 0.7506 0.7555 3.7166 3.7201 3.7556 3.7598 4.3699 4.3749 4.4631 4.4770 4.7303 4.7346 5.5035 5.5160 5.6068 5.6171 5.6687 5.6779 8.5711 8.5889 9.0849 9.1018 10.0466 10.0590 10.1513 10.1579 11.0121 11.0221 11.3760 11.3816 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 = 0.2500-0.4427-0.2349 ( 6845 PWs) bands (ev): -21.4141 -21.4141 -21.0606 -21.0606 -20.9605 -20.9604 -20.6352 -20.6352 -14.4852 -14.4844 -11.2152 -11.2127 -11.1947 -11.1920 -11.0989 -11.0977 -6.3930 -6.3722 -6.1251 -6.0198 -5.9441 -5.8625 -5.6449 -5.5595 -5.3960 -5.3119 -5.1781 -5.1425 -5.0457 -5.0092 -4.8624 -4.8261 -4.8089 -4.6732 -4.5932 -4.5288 -4.3923 -4.3681 -4.2035 -4.1821 -1.6591 -1.6520 0.6517 0.6570 0.7198 0.7256 0.7802 0.7885 3.7493 3.7537 3.8186 3.8279 4.3205 4.3288 4.5143 4.5337 4.8319 4.8377 5.4360 5.4510 5.5608 5.5655 5.6457 5.6593 8.4659 8.4773 9.0449 9.0544 9.7041 9.7147 10.5217 10.5396 11.0062 11.0109 11.2746 11.2869 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 = 0.2500-0.1784 0.0000 ( 6832 PWs) bands (ev): -21.4228 -21.4228 -21.0796 -21.0796 -20.9382 -20.9382 -20.6305 -20.6305 -14.4574 -14.4567 -11.2228 -11.2196 -11.1974 -11.1969 -11.1089 -11.1083 -6.4234 -6.3619 -6.2048 -6.0239 -5.9523 -5.8327 -5.6104 -5.5665 -5.4462 -5.4000 -5.2694 -5.1770 -5.0859 -5.0071 -4.9049 -4.8344 -4.7209 -4.6588 -4.5064 -4.4731 -4.4144 -4.3023 -4.1886 -4.1400 -1.7420 -1.7361 0.6813 0.6865 0.7391 0.7418 0.8630 0.8654 3.7688 3.7745 3.9021 3.9052 4.4762 4.4917 4.6302 4.6383 4.9097 4.9171 5.3950 5.4012 5.4502 5.4537 5.5917 5.5967 7.8355 7.8449 9.3347 9.3466 9.7972 9.8138 10.1358 10.1407 10.7138 10.7210 11.0986 11.1159 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 = 0.2500-0.1784 0.2535 ( 6828 PWs) bands (ev): -21.4180 -21.4180 -21.0829 -21.0829 -20.9372 -20.9372 -20.6317 -20.6317 -14.4724 -14.4716 -11.2233 -11.2202 -11.1976 -11.1962 -11.0997 -11.0985 -6.4117 -6.3596 -6.2147 -6.0566 -5.9738 -5.8099 -5.6442 -5.5427 -5.5094 -5.4089 -5.1957 -5.1325 -5.0528 -4.9955 -4.8795 -4.8290 -4.7511 -4.6648 -4.4708 -4.4127 -4.3915 -4.3305 -4.1977 -4.1531 -1.7133 -1.7065 0.6712 0.6757 0.7263 0.7321 0.7866 0.7946 3.7693 3.7753 3.8329 3.8372 4.4723 4.4852 4.5790 4.5915 4.7682 4.7781 5.4604 5.4720 5.5120 5.5202 5.6152 5.6244 8.0851 8.0949 9.3594 9.3665 9.5673 9.5784 10.2011 10.2069 10.8731 10.8811 11.1234 11.1308 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 = 0.2500-0.1784-0.5070 ( 6834 PWs) bands (ev): -21.4131 -21.4131 -21.0865 -21.0865 -20.9361 -20.9361 -20.6330 -20.6330 -14.4872 -14.4866 -11.2218 -11.2192 -11.1919 -11.1912 -11.0972 -11.0970 -6.3985 -6.3600 -6.2226 -6.1017 -5.9861 -5.7801 -5.7000 -5.5488 -5.4733 -5.3653 -5.2214 -5.1151 -4.9769 -4.9528 -4.9176 -4.8483 -4.7482 -4.6354 -4.4478 -4.3978 -4.3638 -4.3374 -4.2065 -4.1663 -1.6847 -1.6784 0.6377 0.6387 0.7197 0.7271 0.7413 0.7419 3.7686 3.7741 3.7759 3.7828 4.3498 4.3638 4.5589 4.5781 4.7206 4.7314 5.5291 5.5394 5.5751 5.5799 5.6419 5.6517 8.3543 8.3695 9.3200 9.3325 9.6540 9.6620 9.8827 9.8888 11.0416 11.0531 11.2353 11.2398 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 = 0.2500-0.1784-0.2535 ( 6828 PWs) bands (ev): -21.4180 -21.4180 -21.0829 -21.0829 -20.9372 -20.9372 -20.6317 -20.6317 -14.4724 -14.4716 -11.2233 -11.2202 -11.1976 -11.1962 -11.0997 -11.0985 -6.4117 -6.3596 -6.2147 -6.0566 -5.9738 -5.8099 -5.6442 -5.5427 -5.5094 -5.4089 -5.1957 -5.1325 -5.0528 -4.9955 -4.8795 -4.8290 -4.7511 -4.6648 -4.4708 -4.4127 -4.3915 -4.3305 -4.1977 -4.1531 -1.7133 -1.7065 0.6712 0.6757 0.7263 0.7321 0.7866 0.7946 3.7693 3.7753 3.8329 3.8372 4.4723 4.4852 4.5790 4.5915 4.7682 4.7781 5.4604 5.4720 5.5120 5.5202 5.6152 5.6244 8.0851 8.0949 9.3594 9.3665 9.5673 9.5784 10.2011 10.2069 10.8731 10.8811 11.1235 11.1308 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 =-0.5000-0.1721 0.0372 ( 6850 PWs) bands (ev): -21.4181 -21.4181 -21.0258 -21.0258 -20.9958 -20.9958 -20.6345 -20.6345 -14.4624 -14.4624 -11.2130 -11.2130 -11.1714 -11.1714 -11.1152 -11.1152 -6.3846 -6.3846 -6.0224 -6.0224 -5.8483 -5.8483 -5.5703 -5.5703 -5.4040 -5.4040 -5.2040 -5.2040 -5.0354 -5.0354 -4.9003 -4.9003 -4.7439 -4.7439 -4.6724 -4.6724 -4.4019 -4.4019 -4.2350 -4.2350 -1.6420 -1.6420 0.6870 0.6870 0.7584 0.7584 0.8796 0.8796 3.8214 3.8214 3.8452 3.8452 4.2074 4.2074 4.7590 4.7590 4.9356 4.9356 5.4475 5.4475 5.4835 5.4835 5.5676 5.5676 8.3963 8.3963 8.8686 8.8686 9.7597 9.7597 10.6804 10.6804 10.9043 10.9043 11.2587 11.2588 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 =-0.5000-0.1721 0.2907 ( 6850 PWs) bands (ev): -21.4141 -21.4141 -21.0232 -21.0232 -21.0001 -21.0000 -20.6354 -20.6354 -14.4781 -14.4776 -11.2135 -11.2133 -11.1706 -11.1684 -11.1077 -11.1070 -6.3821 -6.3591 -6.0855 -6.0375 -5.8453 -5.8176 -5.6080 -5.5761 -5.3971 -5.3180 -5.2438 -5.2217 -5.0476 -4.9747 -4.8745 -4.8421 -4.7887 -4.7295 -4.7007 -4.6053 -4.4366 -4.3563 -4.2592 -4.2106 -1.6452 -1.6427 0.6695 0.6715 0.7331 0.7429 0.8477 0.8518 3.7491 3.7551 3.8193 3.8235 4.2862 4.2899 4.7039 4.7219 4.8076 4.8217 5.4511 5.4649 5.5251 5.5364 5.6202 5.6246 8.4471 8.4619 8.9706 8.9766 9.8861 9.8953 10.5259 10.5386 11.0458 11.0570 11.2462 11.2553 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 =-0.5000-0.1721-0.4698 ( 6838 PWs) bands (ev): -21.4101 -21.4101 -21.0206 -21.0206 -21.0045 -21.0045 -20.6363 -20.6363 -14.4932 -14.4932 -11.2138 -11.2138 -11.1593 -11.1593 -11.1084 -11.1084 -6.3570 -6.3570 -6.1011 -6.1011 -5.8150 -5.8150 -5.6072 -5.6072 -5.3261 -5.3261 -5.2250 -5.2250 -5.0015 -5.0015 -4.8433 -4.8433 -4.7697 -4.7697 -4.6400 -4.6400 -4.3748 -4.3748 -4.2350 -4.2350 -1.6451 -1.6451 0.6470 0.6470 0.7241 0.7241 0.8229 0.8229 3.6820 3.6820 3.8093 3.8093 4.3570 4.3570 4.5572 4.5572 4.8140 4.8140 5.4861 5.4861 5.5649 5.5649 5.6756 5.6756 8.5060 8.5060 9.1305 9.1305 10.0289 10.0289 10.2660 10.2660 11.2086 11.2086 11.3318 11.3318 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 0.0923 0.0186 ( 6838 PWs) bands (ev): -21.4166 -21.4166 -21.0599 -21.0599 -20.9638 -20.9638 -20.6313 -20.6313 -14.4702 -14.4697 -11.2135 -11.2111 -11.1898 -11.1886 -11.1116 -11.1109 -6.4131 -6.3790 -6.0813 -5.9765 -5.9257 -5.8649 -5.6358 -5.6063 -5.4066 -5.3729 -5.2699 -5.2080 -5.0227 -4.9742 -4.8865 -4.8205 -4.7323 -4.6700 -4.5910 -4.5329 -4.4312 -4.3383 -4.2398 -4.1963 -1.6610 -1.6575 0.6656 0.6718 0.7385 0.7424 0.8384 0.8403 3.7569 3.7608 3.8621 3.8668 4.2831 4.2880 4.5579 4.5709 4.9450 4.9507 5.4517 5.4674 5.4934 5.4980 5.5897 5.6034 8.4400 8.4480 9.0305 9.0361 9.6734 9.6859 10.4163 10.4263 10.7640 10.7736 11.1855 11.1917 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 0.0923 0.2721 ( 6850 PWs) bands (ev): -21.4132 -21.4132 -21.0597 -21.0597 -20.9653 -20.9653 -20.6319 -20.6319 -14.4865 -14.4861 -11.2146 -11.2128 -11.1830 -11.1822 -11.1069 -11.1060 -6.4055 -6.3573 -6.1002 -6.0091 -5.9487 -5.8554 -5.6720 -5.6086 -5.3775 -5.3129 -5.2335 -5.1940 -5.0359 -4.9703 -4.8741 -4.8024 -4.7471 -4.6775 -4.5634 -4.5133 -4.4244 -4.3551 -4.2388 -4.1802 -1.6473 -1.6442 0.6671 0.6744 0.7199 0.7290 0.7757 0.7813 3.7460 3.7501 3.7700 3.7740 4.3290 4.3340 4.5855 4.5970 4.7628 4.7716 5.5226 5.5352 5.5460 5.5518 5.6012 5.6115 8.5649 8.5825 9.0555 9.0635 9.7791 9.7924 10.3444 10.3542 10.8024 10.8111 11.2803 11.2885 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 0.0923-0.4884 ( 6862 PWs) bands (ev): -21.4107 -21.4107 -21.0605 -21.0605 -20.9619 -20.9618 -20.6358 -20.6358 -14.5013 -14.5009 -11.2155 -11.2138 -11.1814 -11.1802 -11.1008 -11.1004 -6.3828 -6.3539 -6.1365 -6.0621 -5.9563 -5.8481 -5.6684 -5.5859 -5.3339 -5.2415 -5.2044 -5.1484 -5.0359 -4.9456 -4.8842 -4.8432 -4.7795 -4.6913 -4.5501 -4.5145 -4.4032 -4.3554 -4.2142 -4.1866 -1.6451 -1.6391 0.6440 0.6501 0.6908 0.6934 0.7506 0.7555 3.7166 3.7201 3.7556 3.7598 4.3699 4.3749 4.4631 4.4770 4.7303 4.7346 5.5035 5.5160 5.6068 5.6171 5.6687 5.6779 8.5711 8.5889 9.0849 9.1018 10.0466 10.0590 10.1513 10.1579 11.0121 11.0221 11.3760 11.3815 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 0.0923-0.2349 ( 6845 PWs) bands (ev): -21.4141 -21.4141 -21.0606 -21.0606 -20.9605 -20.9604 -20.6352 -20.6352 -14.4852 -14.4844 -11.2152 -11.2127 -11.1947 -11.1920 -11.0989 -11.0977 -6.3930 -6.3722 -6.1251 -6.0198 -5.9441 -5.8625 -5.6449 -5.5595 -5.3960 -5.3119 -5.1781 -5.1425 -5.0457 -5.0092 -4.8624 -4.8261 -4.8089 -4.6732 -4.5932 -4.5288 -4.3923 -4.3681 -4.2035 -4.1821 -1.6591 -1.6520 0.6517 0.6570 0.7198 0.7256 0.7802 0.7885 3.7493 3.7537 3.8186 3.8279 4.3205 4.3288 4.5143 4.5337 4.8319 4.8377 5.4360 5.4510 5.5608 5.5655 5.6457 5.6593 8.4659 8.4773 9.0449 9.0544 9.7041 9.7147 10.5217 10.5396 11.0062 11.0110 11.2746 11.2870 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 =-0.5000-0.7009 0.0744 ( 6820 PWs) bands (ev): -21.4150 -21.4150 -21.0797 -21.0797 -20.9462 -20.9462 -20.6281 -20.6281 -14.4775 -14.4775 -11.2077 -11.2077 -11.2041 -11.2041 -11.1145 -11.1145 -6.4109 -6.4109 -6.0542 -6.0542 -5.9045 -5.9045 -5.6636 -5.6636 -5.3677 -5.3677 -5.2851 -5.2851 -4.9791 -4.9791 -4.8137 -4.8137 -4.6779 -4.6779 -4.4444 -4.4444 -4.3661 -4.3661 -4.1828 -4.1828 -1.6779 -1.6779 0.6286 0.6286 0.7162 0.7162 0.8282 0.8282 3.7115 3.7115 3.8903 3.8903 4.2588 4.2588 4.4795 4.4795 4.9582 4.9582 5.4613 5.4613 5.5206 5.5206 5.6024 5.6024 8.5932 8.5932 9.0467 9.0467 9.5864 9.5864 10.2699 10.2699 10.6217 10.6217 11.4495 11.4495 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 =-0.5000-0.7009 0.3280 ( 6843 PWs) bands (ev): -21.4131 -21.4131 -21.0795 -21.0795 -20.9434 -20.9433 -20.6317 -20.6316 -14.4935 -14.4930 -11.2101 -11.2101 -11.2059 -11.2040 -11.1039 -11.1027 -6.4078 -6.3879 -6.0828 -6.0796 -5.9510 -5.9243 -5.6905 -5.5883 -5.3855 -5.2854 -5.1879 -5.1690 -5.0174 -4.9944 -4.8382 -4.8072 -4.7573 -4.6986 -4.4560 -4.4362 -4.3606 -4.3523 -4.1722 -4.1472 -1.6590 -1.6558 0.6217 0.6222 0.7098 0.7100 0.7391 0.7501 3.7183 3.7187 3.8162 3.8202 4.2710 4.2711 4.5001 4.5067 4.7821 4.7836 5.5268 5.5429 5.5535 5.5542 5.6263 5.6392 8.7027 8.7120 8.9123 8.9143 9.6816 9.6861 10.3865 10.3875 10.8551 10.8559 11.2617 11.2802 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 =-0.5000-0.7009-0.4326 ( 6870 PWs) bands (ev): -21.4113 -21.4113 -21.0792 -21.0792 -20.9404 -20.9404 -20.6352 -20.6352 -14.5089 -14.5089 -11.2127 -11.2127 -11.1979 -11.1979 -11.1003 -11.1003 -6.3856 -6.3856 -6.1082 -6.1082 -5.9539 -5.9539 -5.6473 -5.6473 -5.2548 -5.2548 -5.1042 -5.1042 -5.0234 -5.0234 -4.8580 -4.8580 -4.7390 -4.7390 -4.4461 -4.4461 -4.3489 -4.3489 -4.1591 -4.1591 -1.6376 -1.6376 0.6168 0.6168 0.6671 0.6671 0.7037 0.7037 3.7237 3.7237 3.7552 3.7552 4.2857 4.2857 4.4891 4.4891 4.6393 4.6393 5.5880 5.5880 5.6247 5.6247 5.6456 5.6456 8.7756 8.7756 8.8065 8.8065 10.1522 10.1522 10.5162 10.5162 10.5407 10.5407 11.3030 11.3030 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 6.3890 ev ! total energy = -379.01620126 Ry Harris-Foulkes estimate = -379.01620126 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -157.91242121 Ry hartree contribution = 109.98384548 Ry xc contribution = -112.26900742 Ry ewald contribution = -218.81861811 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file Rb4CO4.save init_run : 14.65s CPU 30.43s WALL ( 1 calls) electrons : 344.24s CPU 353.57s WALL ( 1 calls) Called by init_run: wfcinit : 6.97s CPU 7.88s WALL ( 1 calls) potinit : 0.62s CPU 2.98s WALL ( 1 calls) Called by electrons: c_bands : 299.89s CPU 305.63s WALL ( 16 calls) sum_band : 36.35s CPU 37.11s WALL ( 16 calls) v_of_rho : 0.46s CPU 1.84s WALL ( 17 calls) v_h : 0.05s CPU 0.16s WALL ( 17 calls) v_xc : 0.41s CPU 1.33s WALL ( 17 calls) newd : 7.40s CPU 7.90s WALL ( 17 calls) mix_rho : 0.48s CPU 1.63s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.54s CPU 0.78s WALL ( 1188 calls) cegterg : 288.88s CPU 294.17s WALL ( 576 calls) Called by sum_band: sum_band:bec : 4.09s CPU 4.23s WALL ( 576 calls) addusdens : 2.87s CPU 2.87s WALL ( 16 calls) Called by *egterg: h_psi : 131.60s CPU 133.73s WALL ( 2749 calls) s_psi : 19.21s CPU 19.38s WALL ( 2749 calls) g_psi : 0.29s CPU 0.32s WALL ( 2137 calls) cdiaghg : 90.92s CPU 90.50s WALL ( 2713 calls) cegterg:over : 22.97s CPU 22.43s WALL ( 2137 calls) cegterg:upda : 6.49s CPU 7.07s WALL ( 2137 calls) cegterg:last : 3.03s CPU 3.18s WALL ( 576 calls) Called by h_psi: h_psi:vloc : 92.87s CPU 94.50s WALL ( 2749 calls) h_psi:vnl : 38.43s CPU 38.78s WALL ( 2749 calls) add_vuspsi : 14.88s CPU 15.78s WALL ( 2749 calls) General routines calbec : 31.88s CPU 31.25s WALL ( 3325 calls) fft : 1.27s CPU 2.89s WALL ( 511 calls) ffts : 0.08s CPU 0.09s WALL ( 132 calls) fftw : 103.75s CPU 104.87s WALL ( 553824 calls) interpolate : 0.25s CPU 0.49s WALL ( 132 calls) Parallel routines fft_scatter : 68.22s CPU 68.00s WALL ( 554467 calls) PWSCF : 6m 9.91s CPU 7m11.72s WALL This run was terminated on: 10:12: 9 10Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=