Program PWSCF v.5.1.1 starts on 10Nov2015 at 9:33:28 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 59 34 10 2643 1143 182 Max 60 35 11 2650 1166 184 Sum 2869 1655 483 127049 55457 8783 bravais-lattice index = 14 lattice parameter (alat) = 10.7718 a.u. unit-cell volume = 1273.3763 (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)= 10.771823 celldm(2)= 1.000000 celldm(3)= 1.067881 celldm(4)= 0.012287 celldm(5)= 0.012287 celldm(6)= -0.299027 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.299027 0.954245 0.000000 ) a(3) = ( 0.013121 0.017862 1.067651 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.313365 -0.017532 ) b(2) = ( 0.000000 1.047949 -0.017532 ) b(3) = ( 0.000000 0.000000 0.936636 ) 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 0.2341589), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.4683178), wk = 0.0156250 k( 4) = ( 0.0000000 0.2619873 -0.0043830), wk = 0.0312500 k( 5) = ( 0.0000000 0.2619873 0.2297759), wk = 0.0312500 k( 6) = ( 0.0000000 0.2619873 -0.4727007), wk = 0.0312500 k( 7) = ( 0.0000000 0.2619873 -0.2385419), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5239746 0.0087659), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5239746 0.2429248), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5239746 -0.4595518), wk = 0.0156250 k( 11) = ( 0.2500000 0.0783411 -0.0043830), wk = 0.0312500 k( 12) = ( 0.2500000 0.0783411 0.2297759), wk = 0.0312500 k( 13) = ( 0.2500000 0.0783411 -0.4727007), wk = 0.0312500 k( 14) = ( 0.2500000 0.0783411 -0.2385419), wk = 0.0312500 k( 15) = ( 0.2500000 0.3403284 -0.0087659), wk = 0.0312500 k( 16) = ( 0.2500000 0.3403284 0.2253929), wk = 0.0312500 k( 17) = ( 0.2500000 0.3403284 -0.4770837), wk = 0.0312500 k( 18) = ( 0.2500000 0.3403284 -0.2429248), wk = 0.0312500 k( 19) = ( 0.2500000 -0.4456334 0.0043830), wk = 0.0312500 k( 20) = ( 0.2500000 -0.4456334 0.2385419), wk = 0.0312500 k( 21) = ( 0.2500000 -0.4456334 -0.4639348), wk = 0.0312500 k( 22) = ( 0.2500000 -0.4456334 -0.2297759), wk = 0.0312500 k( 23) = ( 0.2500000 -0.1836461 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.1836461 0.2341589), wk = 0.0312500 k( 25) = ( 0.2500000 -0.1836461 -0.4683178), wk = 0.0312500 k( 26) = ( 0.2500000 -0.1836461 -0.2341589), wk = 0.0312500 k( 27) = ( -0.5000000 -0.1566823 0.0087659), wk = 0.0156250 k( 28) = ( -0.5000000 -0.1566823 0.2429248), wk = 0.0312500 k( 29) = ( -0.5000000 -0.1566823 -0.4595518), wk = 0.0156250 k( 30) = ( -0.5000000 0.1053050 0.0043830), wk = 0.0312500 k( 31) = ( -0.5000000 0.1053050 0.2385419), wk = 0.0312500 k( 32) = ( -0.5000000 0.1053050 -0.4639348), wk = 0.0312500 k( 33) = ( -0.5000000 0.1053050 -0.2297759), wk = 0.0312500 k( 34) = ( -0.5000000 -0.6806568 0.0175319), wk = 0.0156250 k( 35) = ( -0.5000000 -0.6806568 0.2516908), wk = 0.0312500 k( 36) = ( -0.5000000 -0.6806568 -0.4507859), 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: 127049 G-vectors FFT dimensions: ( 64, 64, 72) Smooth grid: 55457 G-vectors FFT dimensions: ( 48, 48, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 310, 76) NL pseudopotentials 0.49 Mb ( 155, 206) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2649) G-vector shells 0.02 Mb ( 2555) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.44 Mb ( 310, 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 50.3 secs per-process dynamical memory: 59.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 total cpu time spent up to now is 83.7 secs total energy = -378.62830067 Ry Harris-Foulkes estimate = -379.66359351 Ry estimated scf accuracy < 2.35036697 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.67E-03, avg # of iterations = 3.0 total cpu time spent up to now is 106.3 secs total energy = -378.94041278 Ry Harris-Foulkes estimate = -379.00074289 Ry estimated scf accuracy < 0.17666352 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.76E-04, avg # of iterations = 6.2 total cpu time spent up to now is 143.5 secs total energy = -379.00780968 Ry Harris-Foulkes estimate = -379.03678777 Ry estimated scf accuracy < 0.10554967 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-04, avg # of iterations = 1.0 total cpu time spent up to now is 160.1 secs total energy = -378.99007296 Ry Harris-Foulkes estimate = -379.01134890 Ry estimated scf accuracy < 0.04535872 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.09E-05, avg # of iterations = 4.0 total cpu time spent up to now is 190.3 secs total energy = -379.04300580 Ry Harris-Foulkes estimate = -379.06533671 Ry estimated scf accuracy < 0.18224457 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.09E-05, avg # of iterations = 1.0 total cpu time spent up to now is 206.8 secs total energy = -378.99742133 Ry Harris-Foulkes estimate = -379.04350818 Ry estimated scf accuracy < 0.14297199 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.09E-05, avg # of iterations = 3.2 total cpu time spent up to now is 232.1 secs total energy = -379.01211738 Ry Harris-Foulkes estimate = -379.01671311 Ry estimated scf accuracy < 0.00931461 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.46E-05, avg # of iterations = 3.6 total cpu time spent up to now is 258.2 secs total energy = -379.01509017 Ry Harris-Foulkes estimate = -379.01512745 Ry estimated scf accuracy < 0.00094561 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.48E-06, avg # of iterations = 5.5 total cpu time spent up to now is 286.7 secs total energy = -379.01517555 Ry Harris-Foulkes estimate = -379.01531605 Ry estimated scf accuracy < 0.00140650 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.48E-06, avg # of iterations = 1.0 total cpu time spent up to now is 303.2 secs total energy = -379.01477385 Ry Harris-Foulkes estimate = -379.01519430 Ry estimated scf accuracy < 0.00098303 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.48E-06, avg # of iterations = 3.0 total cpu time spent up to now is 324.3 secs total energy = -379.01495060 Ry Harris-Foulkes estimate = -379.01495210 Ry estimated scf accuracy < 0.00000776 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-08, avg # of iterations = 4.0 total cpu time spent up to now is 361.3 secs total energy = -379.01496603 Ry Harris-Foulkes estimate = -379.01496091 Ry estimated scf accuracy < 0.00000132 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.07E-09, avg # of iterations = 4.1 total cpu time spent up to now is 400.8 secs total energy = -379.01495909 Ry Harris-Foulkes estimate = -379.01498105 Ry estimated scf accuracy < 0.00007246 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.07E-09, avg # of iterations = 4.0 total cpu time spent up to now is 436.7 secs total energy = -379.01495969 Ry Harris-Foulkes estimate = -379.01496417 Ry estimated scf accuracy < 0.00001069 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.07E-09, avg # of iterations = 4.0 total cpu time spent up to now is 464.9 secs total energy = -379.01496123 Ry Harris-Foulkes estimate = -379.01496128 Ry estimated scf accuracy < 0.00000013 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.05E-10, avg # of iterations = 3.0 total cpu time spent up to now is 485.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6933 PWs) bands (ev): -21.4200 -21.4200 -21.1321 -21.1321 -20.9666 -20.9666 -20.9196 -20.9196 -14.5366 -14.5366 -11.3672 -11.3672 -11.2246 -11.2246 -11.1615 -11.1615 -6.3626 -6.3626 -6.2084 -6.2084 -5.9869 -5.9869 -5.6881 -5.6881 -5.5320 -5.5320 -5.2898 -5.2898 -5.1343 -5.1343 -4.9293 -4.9293 -4.8923 -4.8923 -4.6300 -4.6300 -4.4817 -4.4817 -4.3173 -4.3173 -1.8592 -1.8592 0.6094 0.6094 0.7615 0.7615 0.7759 0.7759 3.7836 3.7836 3.8141 3.8141 4.6319 4.6319 4.6765 4.6765 4.8879 4.8879 5.3094 5.3094 5.3238 5.3238 5.6028 5.6028 6.9416 6.9416 9.3602 9.3602 9.4725 9.4725 10.3362 10.3362 10.6697 10.6697 11.0971 11.0971 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 0.2342 ( 6913 PWs) bands (ev): -21.4110 -21.4110 -21.1436 -21.1436 -20.9665 -20.9665 -20.9169 -20.9169 -14.5479 -14.5475 -11.3556 -11.3537 -11.2202 -11.2194 -11.1608 -11.1608 -6.3781 -6.3589 -6.2295 -6.2153 -5.9535 -5.9399 -5.7054 -5.6992 -5.6123 -5.5843 -5.3119 -5.2446 -5.1076 -5.0686 -4.9993 -4.9831 -4.8318 -4.7909 -4.6324 -4.5831 -4.4774 -4.4691 -4.3641 -4.3601 -1.8281 -1.8234 0.5719 0.5812 0.7562 0.7567 0.7701 0.7719 3.7712 3.7756 3.7929 3.7936 4.3806 4.3872 4.6755 4.6809 4.8913 4.8922 5.3647 5.3672 5.4135 5.4145 5.6015 5.6036 7.3751 7.3752 9.2373 9.2378 9.3265 9.3312 10.1681 10.1683 10.5980 10.5999 11.0614 11.0630 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 0.0000-0.4683 ( 6916 PWs) bands (ev): -21.4013 -21.4013 -21.1557 -21.1557 -20.9665 -20.9665 -20.9143 -20.9143 -14.5588 -14.5588 -11.3410 -11.3410 -11.2164 -11.2164 -11.1600 -11.1600 -6.3704 -6.3704 -6.2313 -6.2313 -5.9099 -5.9099 -5.7278 -5.7278 -5.6405 -5.6405 -5.2785 -5.2785 -5.1270 -5.1270 -4.9519 -4.9519 -4.7119 -4.7119 -4.6037 -4.6037 -4.4730 -4.4730 -4.4218 -4.4218 -1.7923 -1.7923 0.5472 0.5472 0.7515 0.7515 0.7659 0.7659 3.7534 3.7534 3.8020 3.8020 4.1473 4.1473 4.6883 4.6883 4.8958 4.8958 5.4176 5.4176 5.5116 5.5116 5.5996 5.5996 7.8756 7.8756 9.0328 9.0328 9.2018 9.2018 10.0464 10.0464 10.5269 10.5269 10.9840 10.9840 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 0.2620-0.0044 ( 6936 PWs) bands (ev): -21.4103 -21.4103 -21.1177 -21.1176 -20.9980 -20.9979 -20.9122 -20.9122 -14.5506 -14.5502 -11.3740 -11.3729 -11.2167 -11.2155 -11.1602 -11.1592 -6.3986 -6.3561 -6.1821 -6.0720 -5.9925 -5.9340 -5.6987 -5.6240 -5.5879 -5.4422 -5.3052 -5.2476 -5.1735 -5.1173 -4.9817 -4.9290 -4.8614 -4.8332 -4.6717 -4.6356 -4.5863 -4.5403 -4.3942 -4.3501 -1.7841 -1.7797 0.5989 0.6016 0.6999 0.7043 0.7900 0.7940 3.7345 3.7409 3.7686 3.7745 4.3910 4.3960 4.7028 4.7142 4.8002 4.8124 5.3526 5.3578 5.3782 5.3788 5.5691 5.5755 7.4464 7.4526 9.1160 9.1372 9.6073 9.6180 10.5796 10.5819 10.7164 10.7281 11.0054 11.0146 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 0.2620 0.2298 ( 6943 PWs) bands (ev): -21.4027 -21.4027 -21.1285 -21.1285 -20.9949 -20.9949 -20.9116 -20.9116 -14.5624 -14.5619 -11.3609 -11.3593 -11.2129 -11.2111 -11.1601 -11.1590 -6.3977 -6.3590 -6.1885 -6.1030 -5.9461 -5.8749 -5.7187 -5.6970 -5.5708 -5.5139 -5.2692 -5.2579 -5.1732 -5.1102 -4.9677 -4.9172 -4.8087 -4.7746 -4.6674 -4.6195 -4.5687 -4.5238 -4.4562 -4.4224 -1.7668 -1.7632 0.5679 0.5796 0.6975 0.7019 0.7821 0.7855 3.7237 3.7259 3.7690 3.7752 4.3976 4.4096 4.5189 4.5287 4.8147 4.8218 5.3982 5.4018 5.4572 5.4633 5.5727 5.5800 7.7046 7.7176 9.0991 9.1200 9.5532 9.5624 10.1700 10.1797 10.6920 10.7025 11.1494 11.1617 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 0.2620-0.4727 ( 6927 PWs) bands (ev): -21.3979 -21.3979 -21.1299 -21.1299 -20.9947 -20.9946 -20.9150 -20.9149 -14.5740 -14.5736 -11.3468 -11.3458 -11.2078 -11.2067 -11.1600 -11.1589 -6.3833 -6.3352 -6.2094 -6.1205 -5.9683 -5.8919 -5.7440 -5.6845 -5.5583 -5.5293 -5.3238 -5.2237 -5.1223 -5.0834 -4.9817 -4.9160 -4.7889 -4.7721 -4.6635 -4.5971 -4.5584 -4.5173 -4.4864 -4.4363 -1.7469 -1.7439 0.5607 0.5650 0.6881 0.6911 0.7771 0.7800 3.6659 3.6688 3.7675 3.7716 4.2977 4.3034 4.5114 4.5195 4.8190 4.8235 5.4229 5.4310 5.5267 5.5343 5.5833 5.5941 7.9863 8.0009 8.9653 8.9839 9.5707 9.5794 9.9522 9.9589 10.8648 10.8690 11.1340 11.1394 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 0.2620-0.2385 ( 6924 PWs) bands (ev): -21.4058 -21.4058 -21.1186 -21.1185 -20.9981 -20.9980 -20.9154 -20.9154 -14.5624 -14.5618 -11.3616 -11.3590 -11.2107 -11.2102 -11.1600 -11.1590 -6.3884 -6.3317 -6.2031 -6.0906 -6.0107 -5.9375 -5.7077 -5.6717 -5.5615 -5.4841 -5.3117 -5.2249 -5.1076 -5.0483 -5.0144 -4.9324 -4.8873 -4.8291 -4.6755 -4.6032 -4.5764 -4.5296 -4.4162 -4.3590 -1.7668 -1.7587 0.5815 0.5918 0.6901 0.6942 0.7840 0.7876 3.6794 3.6874 3.7580 3.7605 4.4007 4.4087 4.5742 4.5760 4.8090 4.8134 5.3809 5.3908 5.4482 5.4523 5.5769 5.5857 7.7026 7.7101 8.9775 8.9965 9.6163 9.6196 10.3156 10.3219 11.0168 11.0232 11.1548 11.1668 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 = 0.0000-0.5240 0.0088 ( 6944 PWs) bands (ev): -21.4005 -21.4005 -21.0910 -21.0910 -21.0379 -21.0379 -20.9085 -20.9085 -14.5641 -14.5641 -11.3772 -11.3772 -11.2074 -11.2074 -11.1607 -11.1607 -6.3954 -6.3954 -6.0683 -6.0683 -5.8966 -5.8966 -5.6998 -5.6998 -5.4444 -5.4444 -5.2560 -5.2560 -5.1140 -5.1140 -4.9783 -4.9783 -4.8223 -4.8223 -4.8021 -4.8021 -4.5659 -4.5659 -4.4145 -4.4145 -1.7062 -1.7062 0.5726 0.5726 0.6526 0.6526 0.8112 0.8112 3.7141 3.7141 3.7275 3.7275 4.1406 4.1406 4.7461 4.7461 4.7695 4.7695 5.4121 5.4121 5.4542 5.4542 5.5232 5.5232 8.1728 8.1728 8.5712 8.5712 9.8875 9.8875 10.6050 10.6050 10.7826 10.7826 11.0998 11.0998 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 = 0.0000-0.5240 0.2429 ( 6943 PWs) bands (ev): -21.3975 -21.3975 -21.0862 -21.0862 -21.0414 -21.0414 -20.9124 -20.9124 -14.5766 -14.5763 -11.3643 -11.3623 -11.2028 -11.2023 -11.1611 -11.1609 -6.3850 -6.3581 -6.1177 -6.0841 -5.9115 -5.8561 -5.7570 -5.7067 -5.4337 -5.3768 -5.3105 -5.2554 -5.1532 -5.0658 -4.9572 -4.9226 -4.8741 -4.8264 -4.7874 -4.7315 -4.6079 -4.5321 -4.4582 -4.4297 -1.7068 -1.7010 0.5494 0.5583 0.6529 0.6568 0.8041 0.8054 3.6552 3.6590 3.7349 3.7388 4.2160 4.2198 4.5873 4.5991 4.7779 4.7832 5.4285 5.4374 5.5063 5.5168 5.5332 5.5414 8.1734 8.1856 8.6537 8.6581 9.9484 9.9523 10.4081 10.4225 10.8611 10.8744 11.0932 11.0994 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 = 0.0000-0.5240-0.4596 ( 6922 PWs) bands (ev): -21.3944 -21.3944 -21.0811 -21.0811 -21.0450 -21.0450 -20.9165 -20.9165 -14.5887 -14.5887 -11.3490 -11.3490 -11.1983 -11.1983 -11.1614 -11.1614 -6.3480 -6.3480 -6.1348 -6.1348 -5.8676 -5.8676 -5.7599 -5.7599 -5.3644 -5.3644 -5.3060 -5.3060 -5.0976 -5.0976 -4.9337 -4.9337 -4.8631 -4.8631 -4.7384 -4.7384 -4.5622 -4.5622 -4.4667 -4.4667 -1.7004 -1.7004 0.5346 0.5346 0.6604 0.6604 0.7990 0.7990 3.6105 3.6105 3.7417 3.7417 4.2970 4.2970 4.4373 4.4373 4.7919 4.7919 5.4567 5.4567 5.5232 5.5232 5.5941 5.5941 8.1693 8.1693 8.7774 8.7774 10.0269 10.0269 10.1712 10.1712 10.9862 10.9863 11.2050 11.2050 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 0.0783-0.0044 ( 6936 PWs) bands (ev): -21.4103 -21.4103 -21.1177 -21.1176 -20.9980 -20.9979 -20.9122 -20.9122 -14.5506 -14.5502 -11.3740 -11.3729 -11.2167 -11.2155 -11.1602 -11.1592 -6.3986 -6.3561 -6.1821 -6.0720 -5.9925 -5.9340 -5.6987 -5.6240 -5.5879 -5.4422 -5.3052 -5.2476 -5.1735 -5.1173 -4.9817 -4.9290 -4.8614 -4.8332 -4.6717 -4.6356 -4.5863 -4.5403 -4.3942 -4.3501 -1.7841 -1.7797 0.5989 0.6016 0.6999 0.7043 0.7900 0.7940 3.7345 3.7409 3.7686 3.7745 4.3910 4.3960 4.7028 4.7142 4.8002 4.8124 5.3526 5.3578 5.3782 5.3788 5.5691 5.5755 7.4464 7.4526 9.1160 9.1372 9.6073 9.6180 10.5796 10.5819 10.7164 10.7281 11.0054 11.0146 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 0.0783 0.2298 ( 6943 PWs) bands (ev): -21.4027 -21.4027 -21.1285 -21.1285 -20.9949 -20.9949 -20.9116 -20.9116 -14.5624 -14.5619 -11.3609 -11.3593 -11.2129 -11.2111 -11.1601 -11.1590 -6.3977 -6.3590 -6.1885 -6.1030 -5.9461 -5.8749 -5.7187 -5.6970 -5.5708 -5.5139 -5.2692 -5.2579 -5.1732 -5.1102 -4.9677 -4.9172 -4.8087 -4.7746 -4.6674 -4.6195 -4.5687 -4.5238 -4.4562 -4.4224 -1.7668 -1.7632 0.5679 0.5796 0.6975 0.7019 0.7821 0.7855 3.7237 3.7259 3.7690 3.7752 4.3976 4.4096 4.5189 4.5287 4.8147 4.8218 5.3982 5.4018 5.4572 5.4633 5.5727 5.5800 7.7046 7.7176 9.0991 9.1200 9.5532 9.5624 10.1700 10.1797 10.6920 10.7025 11.1494 11.1617 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 0.0783-0.4727 ( 6927 PWs) bands (ev): -21.3979 -21.3979 -21.1299 -21.1299 -20.9947 -20.9946 -20.9150 -20.9149 -14.5740 -14.5736 -11.3468 -11.3458 -11.2078 -11.2067 -11.1600 -11.1589 -6.3833 -6.3352 -6.2094 -6.1205 -5.9683 -5.8919 -5.7440 -5.6845 -5.5583 -5.5293 -5.3238 -5.2237 -5.1223 -5.0834 -4.9817 -4.9160 -4.7889 -4.7721 -4.6635 -4.5971 -4.5584 -4.5173 -4.4864 -4.4363 -1.7469 -1.7439 0.5607 0.5650 0.6881 0.6911 0.7771 0.7800 3.6659 3.6688 3.7675 3.7716 4.2977 4.3034 4.5114 4.5195 4.8190 4.8235 5.4229 5.4310 5.5267 5.5343 5.5833 5.5941 7.9863 8.0009 8.9653 8.9839 9.5707 9.5794 9.9522 9.9589 10.8648 10.8689 11.1340 11.1394 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 0.0783-0.2385 ( 6924 PWs) bands (ev): -21.4058 -21.4058 -21.1186 -21.1185 -20.9981 -20.9980 -20.9154 -20.9154 -14.5624 -14.5618 -11.3616 -11.3590 -11.2107 -11.2102 -11.1600 -11.1590 -6.3884 -6.3317 -6.2031 -6.0906 -6.0107 -5.9375 -5.7077 -5.6717 -5.5615 -5.4841 -5.3117 -5.2249 -5.1076 -5.0483 -5.0144 -4.9324 -4.8873 -4.8291 -4.6755 -4.6032 -4.5764 -4.5296 -4.4162 -4.3590 -1.7668 -1.7587 0.5815 0.5918 0.6901 0.6942 0.7840 0.7876 3.6794 3.6874 3.7580 3.7605 4.4007 4.4087 4.5742 4.5760 4.8090 4.8134 5.3809 5.3908 5.4482 5.4523 5.5769 5.5857 7.7026 7.7101 8.9775 8.9965 9.6163 9.6196 10.3156 10.3219 11.0168 11.0232 11.1548 11.1668 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 0.3403-0.0088 ( 6929 PWs) bands (ev): -21.4013 -21.4013 -21.0836 -21.0835 -21.0447 -21.0446 -20.9083 -20.9083 -14.5645 -14.5641 -11.3784 -11.3772 -11.2058 -11.2052 -11.1626 -11.1609 -6.3893 -6.3704 -6.0840 -6.0139 -5.9331 -5.9193 -5.7490 -5.6981 -5.4958 -5.4030 -5.2561 -5.2402 -5.0849 -5.0777 -4.9973 -4.9135 -4.8805 -4.8474 -4.7799 -4.7718 -4.5911 -4.5786 -4.4303 -4.4161 -1.7147 -1.7089 0.5877 0.5883 0.7110 0.7111 0.7431 0.7439 3.7067 3.7114 3.7169 3.7181 4.2969 4.3015 4.6148 4.6183 4.7588 4.7631 5.3611 5.3735 5.4413 5.4415 5.5852 5.5983 7.8990 7.9076 9.1171 9.1490 9.3656 9.3694 10.4627 10.4693 10.9965 11.0021 11.1606 11.1727 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 0.3403 0.2254 ( 6917 PWs) bands (ev): -21.3958 -21.3958 -21.0902 -21.0901 -21.0446 -21.0445 -20.9068 -20.9068 -14.5773 -14.5773 -11.3617 -11.3609 -11.2028 -11.2018 -11.1636 -11.1618 -6.3755 -6.3645 -6.0765 -6.0155 -5.9215 -5.8643 -5.7935 -5.7771 -5.4141 -5.4068 -5.2901 -5.2499 -5.1546 -5.0608 -4.9554 -4.9201 -4.8434 -4.8003 -4.7769 -4.7554 -4.6089 -4.5975 -4.4527 -4.4393 -1.7091 -1.7091 0.5692 0.5809 0.7071 0.7083 0.7422 0.7429 3.6438 3.6462 3.7295 3.7306 4.4002 4.4007 4.5796 4.5882 4.6178 4.6239 5.3945 5.4061 5.5221 5.5223 5.5814 5.5940 8.0625 8.0864 9.0564 9.0876 9.5347 9.5374 10.2151 10.2225 10.9896 10.9955 11.0609 11.0685 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 0.3403-0.4771 ( 6918 PWs) bands (ev): -21.3948 -21.3948 -21.0807 -21.0806 -21.0445 -21.0444 -20.9171 -20.9170 -14.5892 -14.5888 -11.3500 -11.3489 -11.1963 -11.1959 -11.1639 -11.1622 -6.3552 -6.3417 -6.1117 -6.0822 -5.9562 -5.9120 -5.7244 -5.7179 -5.3926 -5.3699 -5.3277 -5.2312 -5.1092 -5.0673 -4.9434 -4.9312 -4.8560 -4.8178 -4.8069 -4.7770 -4.5803 -4.5601 -4.4723 -4.4537 -1.7056 -1.7005 0.5650 0.5671 0.6989 0.6999 0.7363 0.7368 3.5992 3.6040 3.7322 3.7333 4.3757 4.3774 4.5433 4.5442 4.6279 4.6334 5.3869 5.4003 5.5833 5.5873 5.6001 5.6102 8.1780 8.1980 8.8676 8.8947 9.6887 9.6903 10.1768 10.1773 11.0301 11.0394 11.1268 11.1271 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 0.3403-0.2429 ( 6921 PWs) bands (ev): -21.4003 -21.4003 -21.0737 -21.0736 -21.0446 -21.0445 -20.9190 -20.9190 -14.5765 -14.5757 -11.3677 -11.3647 -11.1988 -11.1987 -11.1629 -11.1612 -6.3658 -6.3588 -6.1177 -6.0901 -5.9514 -5.9352 -5.6899 -5.6723 -5.4717 -5.3547 -5.2500 -5.2168 -5.0751 -5.0646 -4.9801 -4.9646 -4.9074 -4.8813 -4.7934 -4.7925 -4.5935 -4.5448 -4.4218 -4.4085 -1.7122 -1.7012 0.5759 0.5862 0.6957 0.6981 0.7372 0.7378 3.6553 3.6662 3.7197 3.7199 4.3307 4.3383 4.6234 4.6290 4.6614 4.6641 5.3519 5.3655 5.5061 5.5067 5.6017 5.6147 8.0073 8.0118 8.9216 8.9491 9.4460 9.4483 10.6524 10.6603 10.9185 10.9440 11.3022 11.3045 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 = 0.2500-0.4456 0.0044 ( 6939 PWs) bands (ev): -21.3991 -21.3991 -21.1058 -21.1058 -21.0379 -21.0378 -20.8920 -20.8920 -14.5733 -14.5728 -11.3801 -11.3788 -11.2251 -11.2243 -11.1618 -11.1608 -6.4205 -6.3765 -6.1243 -6.0214 -5.9708 -5.9059 -5.8083 -5.7399 -5.4812 -5.3799 -5.3181 -5.2596 -5.1105 -5.0232 -4.9690 -4.9222 -4.8405 -4.7658 -4.6708 -4.6319 -4.6105 -4.4761 -4.4230 -4.3533 -1.7169 -1.7133 0.5745 0.5760 0.6403 0.6456 0.7371 0.7390 3.6422 3.6451 3.7252 3.7302 4.2307 4.2370 4.5230 4.5355 4.7742 4.7828 5.3977 5.4036 5.4203 5.4289 5.5995 5.6100 8.2190 8.2282 8.8046 8.8103 9.6164 9.6300 10.4314 10.4382 10.6881 10.6991 11.1230 11.1295 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 = 0.2500-0.4456 0.2385 ( 6923 PWs) bands (ev): -21.3968 -21.3967 -21.1047 -21.1046 -21.0358 -21.0357 -20.8969 -20.8969 -14.5862 -14.5859 -11.3633 -11.3616 -11.2216 -11.2212 -11.1634 -11.1625 -6.4002 -6.3484 -6.1243 -6.0524 -5.9810 -5.9065 -5.8608 -5.7488 -5.4344 -5.3339 -5.3191 -5.2440 -5.1220 -5.0147 -4.9802 -4.9368 -4.8366 -4.7946 -4.6427 -4.6209 -4.5905 -4.5116 -4.4133 -4.3707 -1.7095 -1.7064 0.5392 0.5483 0.6463 0.6488 0.7365 0.7382 3.6425 3.6478 3.6716 3.6767 4.2860 4.2918 4.5292 4.5428 4.6327 4.6461 5.4507 5.4592 5.4801 5.4840 5.5935 5.6028 8.2989 8.3163 8.8059 8.8136 9.6555 9.6699 10.3970 10.4102 10.8413 10.8530 11.0387 11.0497 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 = 0.2500-0.4456-0.4639 ( 6926 PWs) bands (ev): -21.3958 -21.3958 -21.1057 -21.1057 -21.0218 -21.0217 -20.9104 -20.9104 -14.5980 -14.5976 -11.3509 -11.3499 -11.2167 -11.2159 -11.1644 -11.1634 -6.3747 -6.3443 -6.1659 -6.0832 -5.9977 -5.9309 -5.8193 -5.7456 -5.3703 -5.3202 -5.2601 -5.2113 -5.1026 -5.0369 -4.9779 -4.9435 -4.8947 -4.8314 -4.6538 -4.5971 -4.5633 -4.5364 -4.4137 -4.3945 -1.7011 -1.6955 0.5239 0.5252 0.6325 0.6372 0.7283 0.7310 3.6313 3.6347 3.6795 3.6844 4.3181 4.3277 4.3961 4.4121 4.6462 4.6520 5.4411 5.4527 5.5486 5.5578 5.6137 5.6268 8.2643 8.2807 8.8047 8.8188 9.7681 9.7750 10.2449 10.2547 11.0788 11.0851 11.1704 11.1801 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 = 0.2500-0.4456-0.2298 ( 6930 PWs) bands (ev): -21.3981 -21.3981 -21.1066 -21.1065 -21.0251 -21.0251 -20.9045 -20.9045 -14.5853 -14.5845 -11.3695 -11.3667 -11.2192 -11.2179 -11.1628 -11.1617 -6.3991 -6.3720 -6.1652 -6.0417 -5.9945 -5.9270 -5.8010 -5.7173 -5.4433 -5.3321 -5.2415 -5.1931 -5.1349 -5.0835 -4.9462 -4.9149 -4.8936 -4.8279 -4.6824 -4.5978 -4.5658 -4.5324 -4.4048 -4.3688 -1.7111 -1.7016 0.5445 0.5528 0.6290 0.6378 0.7286 0.7317 3.6472 3.6507 3.7094 3.7190 4.2656 4.2752 4.4671 4.4840 4.7069 4.7139 5.4013 5.4144 5.4812 5.4851 5.6168 5.6291 8.2004 8.2094 8.7965 8.8063 9.6113 9.6213 10.5081 10.5233 10.7925 10.7975 11.2532 11.2669 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 = 0.2500-0.1836 0.0000 ( 6921 PWs) bands (ev): -21.4082 -21.4082 -21.1303 -21.1302 -21.0034 -21.0034 -20.8931 -20.8930 -14.5594 -14.5587 -11.3789 -11.3769 -11.2352 -11.2345 -11.1572 -11.1562 -6.4218 -6.3720 -6.2222 -6.0724 -6.0506 -5.9233 -5.7201 -5.6790 -5.5612 -5.4238 -5.3467 -5.2368 -5.1818 -5.0640 -4.9861 -4.9189 -4.8098 -4.8043 -4.6306 -4.6200 -4.5133 -4.4000 -4.3614 -4.2736 -1.7918 -1.7872 0.6038 0.6054 0.6673 0.6715 0.7358 0.7382 3.6649 3.6690 3.7776 3.7799 4.4400 4.4582 4.5710 4.5830 4.7344 4.7431 5.3128 5.3173 5.4074 5.4076 5.6025 5.6068 7.6219 7.6324 9.1828 9.1907 9.6565 9.6775 10.0871 10.0893 10.7691 10.7790 10.9995 11.0100 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 = 0.2500-0.1836 0.2342 ( 6919 PWs) bands (ev): -21.4036 -21.4036 -21.1354 -21.1354 -20.9958 -20.9958 -20.8997 -20.8997 -14.5713 -14.5705 -11.3659 -11.3632 -11.2306 -11.2297 -11.1577 -11.1567 -6.4089 -6.3668 -6.2274 -6.1097 -6.0257 -5.9263 -5.7756 -5.6838 -5.5650 -5.4535 -5.2859 -5.2072 -5.1475 -5.0600 -5.0040 -4.9023 -4.8401 -4.7737 -4.6012 -4.5802 -4.5113 -4.4454 -4.3647 -4.3127 -1.7706 -1.7634 0.5639 0.5739 0.6647 0.6688 0.7269 0.7293 3.6780 3.6817 3.7406 3.7435 4.4101 4.4221 4.5157 4.5277 4.6704 4.6814 5.4037 5.4112 5.4306 5.4328 5.6105 5.6174 7.8221 7.8314 9.1525 9.1582 9.4839 9.4959 10.0717 10.0793 10.8736 10.8820 11.0153 11.0221 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 = 0.2500-0.1836-0.4683 ( 6910 PWs) bands (ev): -21.3989 -21.3989 -21.1406 -21.1406 -20.9870 -20.9870 -20.9076 -20.9076 -14.5830 -14.5823 -11.3510 -11.3492 -11.2271 -11.2265 -11.1583 -11.1572 -6.3944 -6.3613 -6.2294 -6.1525 -6.0116 -5.9226 -5.8052 -5.7126 -5.4971 -5.4662 -5.3092 -5.1910 -5.1038 -5.0662 -5.0127 -4.9016 -4.8077 -4.7585 -4.6036 -4.5569 -4.5415 -4.4353 -4.3663 -4.3579 -1.7469 -1.7410 0.5417 0.5465 0.6545 0.6599 0.7175 0.7206 3.6883 3.6912 3.7159 3.7224 4.2646 4.2759 4.5220 4.5417 4.6543 4.6671 5.4535 5.4584 5.4950 5.4996 5.6195 5.6293 8.0296 8.0439 9.1001 9.1100 9.5890 9.5937 9.6603 9.6681 10.9811 10.9904 11.1522 11.1618 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 = 0.2500-0.1836-0.2342 ( 6919 PWs) bands (ev): -21.4036 -21.4036 -21.1354 -21.1354 -20.9958 -20.9958 -20.8997 -20.8997 -14.5713 -14.5705 -11.3659 -11.3632 -11.2306 -11.2297 -11.1577 -11.1567 -6.4089 -6.3668 -6.2274 -6.1097 -6.0257 -5.9263 -5.7756 -5.6838 -5.5650 -5.4535 -5.2859 -5.2072 -5.1475 -5.0600 -5.0040 -4.9023 -4.8401 -4.7737 -4.6012 -4.5802 -4.5113 -4.4454 -4.3647 -4.3127 -1.7706 -1.7634 0.5639 0.5739 0.6647 0.6688 0.7269 0.7293 3.6780 3.6817 3.7406 3.7435 4.4101 4.4221 4.5157 4.5277 4.6704 4.6814 5.4037 5.4112 5.4306 5.4328 5.6105 5.6174 7.8221 7.8314 9.1525 9.1582 9.4839 9.4959 10.0717 10.0793 10.8736 10.8820 11.0153 11.0221 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 =-0.5000-0.1567 0.0088 ( 6944 PWs) bands (ev): -21.4005 -21.4005 -21.0910 -21.0910 -21.0379 -21.0379 -20.9085 -20.9085 -14.5641 -14.5641 -11.3772 -11.3772 -11.2074 -11.2074 -11.1607 -11.1607 -6.3954 -6.3954 -6.0683 -6.0683 -5.8966 -5.8966 -5.6998 -5.6998 -5.4444 -5.4444 -5.2560 -5.2560 -5.1140 -5.1140 -4.9783 -4.9783 -4.8223 -4.8223 -4.8021 -4.8021 -4.5659 -4.5659 -4.4145 -4.4145 -1.7062 -1.7062 0.5726 0.5726 0.6526 0.6526 0.8112 0.8112 3.7141 3.7141 3.7275 3.7275 4.1406 4.1406 4.7461 4.7461 4.7695 4.7695 5.4121 5.4121 5.4542 5.4542 5.5232 5.5232 8.1728 8.1728 8.5712 8.5712 9.8875 9.8875 10.6050 10.6050 10.7826 10.7826 11.0998 11.0998 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 =-0.5000-0.1567 0.2429 ( 6943 PWs) bands (ev): -21.3975 -21.3975 -21.0862 -21.0862 -21.0414 -21.0414 -20.9124 -20.9124 -14.5766 -14.5763 -11.3643 -11.3623 -11.2028 -11.2023 -11.1611 -11.1609 -6.3850 -6.3581 -6.1177 -6.0841 -5.9115 -5.8561 -5.7570 -5.7067 -5.4337 -5.3768 -5.3105 -5.2554 -5.1532 -5.0658 -4.9572 -4.9226 -4.8741 -4.8264 -4.7874 -4.7315 -4.6079 -4.5321 -4.4582 -4.4297 -1.7068 -1.7010 0.5494 0.5583 0.6529 0.6568 0.8041 0.8054 3.6552 3.6590 3.7349 3.7388 4.2160 4.2198 4.5873 4.5991 4.7779 4.7832 5.4285 5.4374 5.5063 5.5168 5.5332 5.5414 8.1734 8.1856 8.6537 8.6581 9.9484 9.9523 10.4081 10.4225 10.8611 10.8744 11.0932 11.0994 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 =-0.5000-0.1567-0.4596 ( 6922 PWs) bands (ev): -21.3944 -21.3944 -21.0811 -21.0811 -21.0450 -21.0450 -20.9165 -20.9165 -14.5887 -14.5887 -11.3490 -11.3490 -11.1983 -11.1983 -11.1614 -11.1614 -6.3480 -6.3480 -6.1348 -6.1348 -5.8676 -5.8676 -5.7599 -5.7599 -5.3644 -5.3644 -5.3060 -5.3060 -5.0976 -5.0976 -4.9337 -4.9337 -4.8631 -4.8631 -4.7384 -4.7384 -4.5622 -4.5622 -4.4667 -4.4667 -1.7004 -1.7004 0.5346 0.5346 0.6604 0.6604 0.7990 0.7990 3.6105 3.6105 3.7417 3.7417 4.2970 4.2970 4.4373 4.4373 4.7919 4.7919 5.4567 5.4567 5.5232 5.5232 5.5941 5.5941 8.1693 8.1693 8.7774 8.7774 10.0269 10.0269 10.1712 10.1712 10.9863 10.9863 11.2050 11.2050 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 0.1053 0.0044 ( 6939 PWs) bands (ev): -21.3991 -21.3991 -21.1058 -21.1058 -21.0379 -21.0378 -20.8920 -20.8920 -14.5733 -14.5728 -11.3801 -11.3788 -11.2251 -11.2243 -11.1618 -11.1608 -6.4205 -6.3765 -6.1243 -6.0214 -5.9708 -5.9059 -5.8083 -5.7399 -5.4812 -5.3799 -5.3181 -5.2596 -5.1105 -5.0232 -4.9690 -4.9222 -4.8405 -4.7658 -4.6708 -4.6319 -4.6105 -4.4761 -4.4230 -4.3533 -1.7169 -1.7133 0.5745 0.5760 0.6403 0.6456 0.7371 0.7390 3.6422 3.6451 3.7252 3.7302 4.2307 4.2370 4.5230 4.5355 4.7742 4.7828 5.3977 5.4036 5.4203 5.4289 5.5995 5.6100 8.2190 8.2282 8.8046 8.8103 9.6164 9.6300 10.4314 10.4382 10.6881 10.6991 11.1230 11.1295 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 0.1053 0.2385 ( 6923 PWs) bands (ev): -21.3968 -21.3967 -21.1047 -21.1046 -21.0358 -21.0357 -20.8969 -20.8969 -14.5862 -14.5859 -11.3633 -11.3616 -11.2216 -11.2212 -11.1634 -11.1625 -6.4002 -6.3484 -6.1243 -6.0524 -5.9810 -5.9065 -5.8608 -5.7488 -5.4344 -5.3339 -5.3191 -5.2440 -5.1220 -5.0147 -4.9802 -4.9368 -4.8366 -4.7946 -4.6427 -4.6209 -4.5905 -4.5116 -4.4133 -4.3707 -1.7095 -1.7064 0.5392 0.5483 0.6463 0.6488 0.7365 0.7382 3.6425 3.6478 3.6716 3.6767 4.2860 4.2918 4.5292 4.5428 4.6327 4.6461 5.4507 5.4592 5.4801 5.4840 5.5935 5.6028 8.2989 8.3163 8.8059 8.8136 9.6555 9.6699 10.3970 10.4102 10.8413 10.8530 11.0387 11.0497 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 0.1053-0.4639 ( 6926 PWs) bands (ev): -21.3958 -21.3958 -21.1057 -21.1057 -21.0218 -21.0217 -20.9104 -20.9104 -14.5980 -14.5976 -11.3509 -11.3499 -11.2167 -11.2159 -11.1644 -11.1634 -6.3747 -6.3443 -6.1659 -6.0832 -5.9977 -5.9309 -5.8193 -5.7456 -5.3703 -5.3202 -5.2601 -5.2113 -5.1026 -5.0369 -4.9779 -4.9435 -4.8947 -4.8314 -4.6538 -4.5971 -4.5633 -4.5364 -4.4137 -4.3945 -1.7011 -1.6955 0.5239 0.5252 0.6325 0.6372 0.7283 0.7310 3.6313 3.6347 3.6795 3.6844 4.3181 4.3277 4.3961 4.4121 4.6462 4.6520 5.4411 5.4527 5.5486 5.5578 5.6137 5.6268 8.2643 8.2807 8.8047 8.8188 9.7681 9.7750 10.2449 10.2547 11.0788 11.0851 11.1704 11.1801 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 0.1053-0.2298 ( 6930 PWs) bands (ev): -21.3981 -21.3981 -21.1066 -21.1065 -21.0251 -21.0251 -20.9045 -20.9045 -14.5853 -14.5845 -11.3695 -11.3667 -11.2192 -11.2179 -11.1628 -11.1617 -6.3991 -6.3720 -6.1652 -6.0417 -5.9945 -5.9270 -5.8010 -5.7173 -5.4433 -5.3321 -5.2415 -5.1931 -5.1349 -5.0835 -4.9462 -4.9149 -4.8936 -4.8279 -4.6824 -4.5978 -4.5658 -4.5324 -4.4048 -4.3688 -1.7111 -1.7016 0.5445 0.5528 0.6290 0.6378 0.7286 0.7317 3.6472 3.6507 3.7094 3.7190 4.2656 4.2752 4.4671 4.4840 4.7069 4.7139 5.4013 5.4144 5.4812 5.4851 5.6168 5.6291 8.2004 8.2094 8.7965 8.8063 9.6113 9.6213 10.5081 10.5233 10.7925 10.7975 11.2532 11.2669 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 =-0.5000-0.6807 0.0175 ( 6952 PWs) bands (ev): -21.3974 -21.3974 -21.1206 -21.1206 -21.0355 -21.0355 -20.8779 -20.8779 -14.5820 -14.5820 -11.3768 -11.3768 -11.2443 -11.2443 -11.1649 -11.1649 -6.4057 -6.4057 -6.0849 -6.0849 -5.9813 -5.9813 -5.8034 -5.8034 -5.4415 -5.4415 -5.3070 -5.3070 -5.0290 -5.0290 -4.9336 -4.9336 -4.7559 -4.7559 -4.5837 -4.5837 -4.5041 -4.5041 -4.3117 -4.3117 -1.7243 -1.7243 0.5503 0.5503 0.6359 0.6359 0.6880 0.6880 3.5856 3.5856 3.7280 3.7280 4.2817 4.2817 4.3792 4.3792 4.7721 4.7721 5.3669 5.3669 5.4581 5.4581 5.6385 5.6385 8.3503 8.3503 8.9499 8.9499 9.4542 9.4542 10.3068 10.3068 10.4092 10.4092 11.4907 11.4907 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 =-0.5000-0.6807 0.2517 ( 6929 PWs) bands (ev): -21.3973 -21.3973 -21.1205 -21.1205 -21.0235 -21.0235 -20.8896 -20.8896 -14.5947 -14.5943 -11.3636 -11.3615 -11.2399 -11.2394 -11.1671 -11.1671 -6.4004 -6.3870 -6.1079 -6.0940 -6.0133 -5.9957 -5.8626 -5.7359 -5.4461 -5.3090 -5.2611 -5.2168 -5.0592 -5.0583 -4.9448 -4.9299 -4.8491 -4.8375 -4.5882 -4.5776 -4.5043 -4.4717 -4.3137 -4.3001 -1.7122 -1.7072 0.5079 0.5144 0.6270 0.6321 0.6835 0.6837 3.6071 3.6076 3.6870 3.6907 4.2898 4.2899 4.4204 4.4252 4.6205 4.6224 5.4555 5.4587 5.4670 5.4685 5.6367 5.6418 8.4063 8.4131 8.7776 8.7787 9.5637 9.5690 10.4900 10.4913 10.5594 10.5612 11.1874 11.2070 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 =-0.5000-0.6807-0.4508 ( 6924 PWs) bands (ev): -21.3972 -21.3972 -21.1203 -21.1203 -21.0090 -21.0090 -20.9039 -20.9039 -14.6069 -14.6069 -11.3468 -11.3468 -11.2367 -11.2367 -11.1693 -11.1693 -6.3785 -6.3785 -6.1165 -6.1165 -6.0294 -6.0294 -5.8033 -5.8033 -5.3135 -5.3135 -5.1435 -5.1435 -5.0998 -5.0998 -4.9556 -4.9556 -4.8954 -4.8954 -4.5971 -4.5971 -4.4780 -4.4780 -4.3138 -4.3138 -1.6942 -1.6942 0.4910 0.4910 0.6096 0.6096 0.6792 0.6792 3.6290 3.6290 3.6577 3.6577 4.2983 4.2983 4.4521 4.4521 4.4773 4.4773 5.4812 5.4812 5.5524 5.5524 5.6299 5.6299 8.4670 8.4670 8.6189 8.6189 9.8587 9.8587 10.5929 10.5929 10.6194 10.6194 10.9388 10.9388 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 6.3671 ev ! total energy = -379.01496125 Ry Harris-Foulkes estimate = -379.01496125 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -164.68072073 Ry hartree contribution = 113.17516819 Ry xc contribution = -112.26982433 Ry ewald contribution = -215.23958438 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file Rb4CO4.save init_run : 16.16s CPU 27.13s WALL ( 1 calls) electrons : 423.10s CPU 435.75s WALL ( 1 calls) Called by init_run: wfcinit : 7.87s CPU 8.89s WALL ( 1 calls) potinit : 0.77s CPU 2.18s WALL ( 1 calls) Called by electrons: c_bands : 370.69s CPU 381.19s WALL ( 16 calls) sum_band : 44.52s CPU 45.03s WALL ( 16 calls) v_of_rho : 0.47s CPU 1.28s WALL ( 17 calls) v_h : 0.02s CPU 0.02s WALL ( 17 calls) v_xc : 0.45s CPU 0.91s WALL ( 17 calls) newd : 7.47s CPU 7.83s WALL ( 17 calls) mix_rho : 0.40s CPU 1.22s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.55s CPU 0.78s WALL ( 1188 calls) cegterg : 358.95s CPU 369.26s WALL ( 576 calls) Called by sum_band: sum_band:bec : 4.07s CPU 4.22s WALL ( 576 calls) addusdens : 2.87s CPU 2.88s WALL ( 16 calls) Called by *egterg: h_psi : 189.08s CPU 194.90s WALL ( 2689 calls) s_psi : 20.09s CPU 20.61s WALL ( 2689 calls) g_psi : 0.34s CPU 0.37s WALL ( 2077 calls) cdiaghg : 96.75s CPU 97.31s WALL ( 2653 calls) cegterg:over : 26.60s CPU 26.28s WALL ( 2077 calls) cegterg:upda : 7.45s CPU 8.04s WALL ( 2077 calls) cegterg:last : 3.26s CPU 3.43s WALL ( 576 calls) Called by h_psi: h_psi:vloc : 148.65s CPU 152.90s WALL ( 2689 calls) h_psi:vnl : 40.17s CPU 41.53s WALL ( 2689 calls) add_vuspsi : 15.68s CPU 17.01s WALL ( 2689 calls) General routines calbec : 32.94s CPU 32.88s WALL ( 3265 calls) fft : 1.26s CPU 3.13s WALL ( 511 calls) ffts : 0.09s CPU 0.10s WALL ( 132 calls) fftw : 164.04s CPU 168.31s WALL ( 576548 calls) interpolate : 0.30s CPU 0.32s WALL ( 132 calls) Parallel routines fft_scatter : 105.02s CPU 106.93s WALL ( 577191 calls) PWSCF : 7m32.03s CPU 8m24.96s WALL This run was terminated on: 9:41:52 10Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=