Program PWSCF v.5.1.1 starts on 22Jun2015 at 18:41:49 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 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 30 15 4 1619 563 92 Max 31 16 5 1627 584 102 Sum 1467 735 219 77895 27623 4599 bravais-lattice index = 14 lattice parameter (alat) = 7.8828 a.u. unit-cell volume = 779.5589 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 41.0000 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)= 7.882841 celldm(2)= 1.000000 celldm(3)= 1.841963 celldm(4)= 0.250006 celldm(5)= 0.250006 celldm(6)= 0.426349 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.426349 0.904559 0.000000 ) a(3) = ( 0.460502 0.292040 1.759397 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.471333 -0.183502 ) b(2) = ( 0.000000 1.105511 -0.183502 ) b(3) = ( 0.000000 0.000000 0.568377 ) PseudoPot. # 1 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 PseudoPot. # 2 for Sr read from file: /home/autes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential C 4.00 12.01070 C( 1.00) Sr 10.00 87.62000 Sr( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class: E 1 i 2 -E -1 -i -2 Cartesian axes number of k points= 56 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1894589), wk = 0.0185185 k( 3) = ( 0.0000000 0.1842519 -0.0305837), wk = 0.0185185 k( 4) = ( 0.0000000 0.1842519 0.1588751), wk = 0.0185185 k( 5) = ( 0.0000000 0.1842519 -0.2200426), wk = 0.0185185 k( 6) = ( 0.0000000 0.3685038 -0.0611675), wk = 0.0185185 k( 7) = ( 0.0000000 0.3685038 0.1282914), wk = 0.0185185 k( 8) = ( 0.0000000 0.3685038 -0.2506263), wk = 0.0185185 k( 9) = ( 0.0000000 -0.5527556 0.0917512), wk = 0.0092593 k( 10) = ( 0.0000000 -0.5527556 0.2812101), wk = 0.0185185 k( 11) = ( 0.1666667 -0.0785556 -0.0305837), wk = 0.0185185 k( 12) = ( 0.1666667 -0.0785556 0.1588751), wk = 0.0185185 k( 13) = ( 0.1666667 -0.0785556 -0.2200426), wk = 0.0185185 k( 14) = ( 0.1666667 0.1056963 -0.0611675), wk = 0.0185185 k( 15) = ( 0.1666667 0.1056963 0.1282914), wk = 0.0185185 k( 16) = ( 0.1666667 0.1056963 -0.2506263), wk = 0.0185185 k( 17) = ( 0.1666667 0.2899482 -0.0917512), wk = 0.0185185 k( 18) = ( 0.1666667 0.2899482 0.0977077), wk = 0.0185185 k( 19) = ( 0.1666667 0.2899482 -0.2812101), wk = 0.0185185 k( 20) = ( 0.1666667 -0.6313112 0.0611675), wk = 0.0185185 k( 21) = ( 0.1666667 -0.6313112 0.2506263), wk = 0.0185185 k( 22) = ( 0.1666667 -0.6313112 -0.1282914), wk = 0.0185185 k( 23) = ( 0.1666667 -0.4470593 0.0305837), wk = 0.0185185 k( 24) = ( 0.1666667 -0.4470593 0.2200426), wk = 0.0185185 k( 25) = ( 0.1666667 -0.4470593 -0.1588751), wk = 0.0185185 k( 26) = ( 0.1666667 -0.2628075 -0.0000000), wk = 0.0185185 k( 27) = ( 0.1666667 -0.2628075 0.1894589), wk = 0.0185185 k( 28) = ( 0.1666667 -0.2628075 -0.1894589), wk = 0.0185185 k( 29) = ( 0.3333333 -0.1571111 -0.0611675), wk = 0.0185185 k( 30) = ( 0.3333333 -0.1571111 0.1282914), wk = 0.0185185 k( 31) = ( 0.3333333 -0.1571111 -0.2506263), wk = 0.0185185 k( 32) = ( 0.3333333 0.0271407 -0.0917512), wk = 0.0185185 k( 33) = ( 0.3333333 0.0271407 0.0977077), wk = 0.0185185 k( 34) = ( 0.3333333 0.0271407 -0.2812101), wk = 0.0185185 k( 35) = ( 0.3333333 0.2113926 -0.1223349), wk = 0.0185185 k( 36) = ( 0.3333333 0.2113926 0.0671240), wk = 0.0185185 k( 37) = ( 0.3333333 0.2113926 -0.3117938), wk = 0.0185185 k( 38) = ( 0.3333333 -0.7098668 0.0305837), wk = 0.0185185 k( 39) = ( 0.3333333 -0.7098668 0.2200426), wk = 0.0185185 k( 40) = ( 0.3333333 -0.7098668 -0.1588751), wk = 0.0185185 k( 41) = ( 0.3333333 -0.5256149 -0.0000000), wk = 0.0185185 k( 42) = ( 0.3333333 -0.5256149 0.1894589), wk = 0.0185185 k( 43) = ( 0.3333333 -0.5256149 -0.1894589), wk = 0.0185185 k( 44) = ( 0.3333333 -0.3413630 -0.0305837), wk = 0.0185185 k( 45) = ( 0.3333333 -0.3413630 0.1588751), wk = 0.0185185 k( 46) = ( 0.3333333 -0.3413630 -0.2200426), wk = 0.0185185 k( 47) = ( -0.5000000 0.2356667 0.0917512), wk = 0.0092593 k( 48) = ( -0.5000000 0.2356667 0.2812101), wk = 0.0185185 k( 49) = ( -0.5000000 0.4199186 0.0611675), wk = 0.0185185 k( 50) = ( -0.5000000 0.4199186 0.2506263), wk = 0.0185185 k( 51) = ( -0.5000000 0.4199186 -0.1282914), wk = 0.0185185 k( 52) = ( -0.5000000 0.6041705 0.0305837), wk = 0.0185185 k( 53) = ( -0.5000000 0.6041705 0.2200426), wk = 0.0185185 k( 54) = ( -0.5000000 0.6041705 -0.1588751), wk = 0.0185185 k( 55) = ( -0.5000000 -0.3170889 0.1835024), wk = 0.0092593 k( 56) = ( -0.5000000 -0.3170889 0.3729613), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0185185 k( 5) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0185185 k( 6) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0185185 k( 8) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0185185 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 11) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0185185 k( 12) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0185185 k( 13) = ( 0.1666667 -0.0000000 -0.3333333), wk = 0.0185185 k( 14) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0185185 k( 15) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0185185 k( 16) = ( 0.1666667 0.1666667 -0.3333333), wk = 0.0185185 k( 17) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0185185 k( 19) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0185185 k( 20) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0185185 k( 21) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0185185 k( 22) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0185185 k( 23) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0185185 k( 24) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0185185 k( 25) = ( 0.1666667 -0.3333333 -0.3333333), wk = 0.0185185 k( 26) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0185185 k( 27) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0185185 k( 28) = ( 0.1666667 -0.1666667 -0.3333333), wk = 0.0185185 k( 29) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0185185 k( 31) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0185185 k( 32) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0185185 k( 33) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0185185 k( 34) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0185185 k( 35) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 36) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 37) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0185185 k( 38) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0185185 k( 39) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0185185 k( 40) = ( 0.3333333 -0.5000000 -0.3333333), wk = 0.0185185 k( 41) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0185185 k( 42) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0185185 k( 43) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0185185 k( 44) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0185185 k( 45) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0185185 k( 46) = ( 0.3333333 -0.1666667 -0.3333333), wk = 0.0185185 k( 47) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0092593 k( 48) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0185185 k( 49) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0185185 k( 50) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0185185 k( 51) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0185185 k( 52) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0185185 k( 53) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0185185 k( 54) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0185185 k( 55) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 56) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 77895 G-vectors FFT dimensions: ( 45, 45, 90) Smooth grid: 27623 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 160, 44) NL pseudopotentials 0.15 Mb ( 80, 124) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1621) G-vector shells 0.01 Mb ( 1526) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.43 Mb ( 160, 176) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 0.17 Mb ( 124, 2, 44) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 35.98464, renormalised to 36.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 41.4 secs per-process dynamical memory: 36.3 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 55.0 secs total energy = -189.98966261 Ry Harris-Foulkes estimate = -190.65532509 Ry estimated scf accuracy < 1.64646245 Ry iteration # 2 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.57E-03, avg # of iterations = 2.0 total cpu time spent up to now is 64.7 secs total energy = -190.03303932 Ry Harris-Foulkes estimate = -190.13279125 Ry estimated scf accuracy < 0.21797813 Ry iteration # 3 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.05E-04, avg # of iterations = 4.0 total cpu time spent up to now is 77.2 secs total energy = -190.07128203 Ry Harris-Foulkes estimate = -190.07548053 Ry estimated scf accuracy < 0.02018684 Ry iteration # 4 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.61E-05, avg # of iterations = 3.5 total cpu time spent up to now is 88.6 secs total energy = -190.07341600 Ry Harris-Foulkes estimate = -190.07841166 Ry estimated scf accuracy < 0.01220110 Ry iteration # 5 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.39E-05, avg # of iterations = 2.0 total cpu time spent up to now is 97.9 secs total energy = -190.07483124 Ry Harris-Foulkes estimate = -190.07492481 Ry estimated scf accuracy < 0.00070701 Ry iteration # 6 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.96E-06, avg # of iterations = 4.7 total cpu time spent up to now is 110.9 secs total energy = -190.07491909 Ry Harris-Foulkes estimate = -190.07493626 Ry estimated scf accuracy < 0.00008177 Ry iteration # 7 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.27E-07, avg # of iterations = 2.0 total cpu time spent up to now is 120.2 secs total energy = -190.07493489 Ry Harris-Foulkes estimate = -190.07493586 Ry estimated scf accuracy < 0.00000815 Ry iteration # 8 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.27E-08, avg # of iterations = 2.0 total cpu time spent up to now is 130.2 secs total energy = -190.07493737 Ry Harris-Foulkes estimate = -190.07493663 Ry estimated scf accuracy < 0.00000085 Ry iteration # 9 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.35E-09, avg # of iterations = 2.0 total cpu time spent up to now is 139.5 secs total energy = -190.07493762 Ry Harris-Foulkes estimate = -190.07493767 Ry estimated scf accuracy < 0.00000020 Ry iteration # 10 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.49E-10, avg # of iterations = 2.2 total cpu time spent up to now is 149.0 secs total energy = -190.07493768 Ry Harris-Foulkes estimate = -190.07493768 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.26E-11, avg # of iterations = 2.0 total cpu time spent up to now is 158.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3433 PWs) bands (ev): -28.5645 -28.5645 -28.5522 -28.5522 -11.4480 -11.4480 -11.3097 -11.3097 -10.4336 -10.4336 -10.1878 -10.1878 -10.1373 -10.1373 -10.1234 -10.1234 -8.0254 -8.0254 -7.5910 -7.5910 0.8338 0.8338 2.2372 2.2372 2.6606 2.6606 2.9087 2.9087 3.1815 3.1815 3.3124 3.3124 3.5990 3.5990 4.3108 4.3108 8.1287 8.1287 8.7517 8.7517 9.2101 9.2101 9.3121 9.3121 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1895 ( 3452 PWs) bands (ev): -28.5615 -28.5615 -28.5553 -28.5553 -11.4114 -11.4114 -11.3421 -11.3421 -10.3848 -10.3848 -10.2649 -10.2649 -10.1309 -10.1309 -10.1258 -10.1258 -7.9067 -7.9067 -7.6909 -7.6909 1.0813 1.0813 1.7268 1.7268 2.6718 2.6718 2.9674 2.9674 3.1340 3.1340 3.4055 3.4055 3.7975 3.7975 4.2740 4.2740 8.2693 8.2693 8.7552 8.7552 9.1427 9.1427 9.4139 9.4139 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1843-0.0306 ( 3449 PWs) bands (ev): -28.5613 -28.5613 -28.5501 -28.5501 -11.4428 -11.4428 -11.3350 -11.3350 -10.4250 -10.4250 -10.2270 -10.2270 -10.1681 -10.1681 -10.1611 -10.1611 -7.9326 -7.9326 -7.6353 -7.6353 1.0269 1.0269 2.0698 2.0698 2.3753 2.3753 2.9186 2.9186 3.0880 3.0880 3.4174 3.4174 3.6390 3.6390 4.3548 4.3548 8.5667 8.5667 8.7803 8.7803 9.2325 9.2325 9.3552 9.3552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1843 0.1589 ( 3443 PWs) bands (ev): -28.5592 -28.5592 -28.5522 -28.5522 -11.4198 -11.4198 -11.3563 -11.3563 -10.3908 -10.3908 -10.2840 -10.2840 -10.1650 -10.1650 -10.1524 -10.1524 -7.8478 -7.8478 -7.7114 -7.7114 1.1630 1.1630 1.7277 1.7277 2.5672 2.5672 2.9691 2.9691 3.1661 3.1661 3.2400 3.2400 3.7482 3.7482 4.2903 4.2903 8.2604 8.2604 8.7607 8.7607 9.4371 9.4371 9.7141 9.7141 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1843-0.2200 ( 3444 PWs) bands (ev): -28.5578 -28.5578 -28.5536 -28.5536 -11.4106 -11.4106 -11.3648 -11.3648 -10.3809 -10.3809 -10.2909 -10.2909 -10.1662 -10.1662 -10.1565 -10.1565 -7.8587 -7.8587 -7.6978 -7.6978 1.2271 1.2271 1.5641 1.5641 2.7233 2.7233 2.9436 2.9436 3.0298 3.0298 3.3893 3.3893 3.8505 3.8505 4.1511 4.1511 8.2756 8.2756 8.7401 8.7401 9.3379 9.3379 9.6465 9.6465 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3685-0.0612 ( 3446 PWs) bands (ev): -28.5545 -28.5545 -28.5462 -28.5462 -11.4399 -11.4399 -11.3886 -11.3886 -10.4103 -10.4103 -10.3313 -10.3313 -10.2150 -10.2150 -10.1857 -10.1857 -7.7909 -7.7909 -7.7046 -7.7046 1.3028 1.3028 1.7485 1.7485 2.2911 2.2911 2.7844 2.7844 3.0033 3.0033 3.2539 3.2539 3.9602 3.9602 4.3033 4.3033 8.4617 8.4617 8.9373 8.9373 9.8450 9.8450 9.8697 9.8697 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3685 0.1283 ( 3441 PWs) bands (ev): -28.5535 -28.5535 -28.5472 -28.5472 -11.4298 -11.4298 -11.4003 -11.4003 -10.4006 -10.4006 -10.3436 -10.3436 -10.2196 -10.2196 -10.1758 -10.1758 -7.8002 -7.8002 -7.6956 -7.6956 1.3259 1.3259 1.6408 1.6408 2.3574 2.3574 2.8426 2.8426 3.0329 3.0329 3.2102 3.2102 4.0095 4.0095 4.2326 4.2326 7.9054 7.9054 9.5141 9.5141 9.7633 9.7633 10.2980 10.2980 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3685-0.2506 ( 3449 PWs) bands (ev): -28.5517 -28.5517 -28.5490 -28.5490 -11.4311 -11.4311 -11.3989 -11.3989 -10.4110 -10.4110 -10.3271 -10.3271 -10.2122 -10.2122 -10.1883 -10.1883 -7.8422 -7.8422 -7.6542 -7.6542 1.3274 1.3274 1.4977 1.4977 2.6492 2.6492 2.8385 2.8385 2.9787 2.9787 3.3349 3.3349 3.8869 3.8869 4.1037 4.1037 7.8273 7.8273 9.3913 9.3913 9.6810 9.6810 10.4975 10.4975 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5528 0.0918 ( 3448 PWs) bands (ev): -28.5508 -28.5508 -28.5445 -28.5445 -11.4414 -11.4414 -11.4178 -11.4178 -10.4067 -10.4067 -10.3792 -10.3792 -10.2234 -10.2234 -10.1977 -10.1977 -7.7380 -7.7380 -7.7319 -7.7319 1.5027 1.5027 1.5095 1.5095 2.4116 2.4116 2.5577 2.5577 3.0189 3.0189 3.1586 3.1586 4.1905 4.1905 4.2165 4.2165 8.3323 8.3323 8.8332 8.8332 10.2630 10.2630 10.5248 10.5248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5528 0.2812 ( 3445 PWs) bands (ev): -28.5498 -28.5498 -28.5456 -28.5456 -11.4449 -11.4449 -11.4173 -11.4173 -10.4324 -10.4324 -10.3475 -10.3475 -10.2306 -10.2306 -10.1881 -10.1881 -7.8550 -7.8550 -7.6178 -7.6178 1.2890 1.2890 1.5562 1.5562 2.5144 2.5144 2.7670 2.7670 2.9663 2.9663 3.2714 3.2714 4.0541 4.0541 4.1522 4.1522 7.6664 7.6664 9.7941 9.7941 10.2400 10.2400 10.4925 10.4925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0786-0.0306 ( 3449 PWs) bands (ev): -28.5613 -28.5613 -28.5501 -28.5501 -11.4428 -11.4428 -11.3350 -11.3350 -10.4250 -10.4250 -10.2270 -10.2270 -10.1681 -10.1681 -10.1611 -10.1611 -7.9326 -7.9326 -7.6353 -7.6353 1.0269 1.0269 2.0698 2.0698 2.3753 2.3753 2.9186 2.9186 3.0880 3.0880 3.4174 3.4174 3.6390 3.6390 4.3548 4.3548 8.5667 8.5667 8.7803 8.7803 9.2325 9.2325 9.3552 9.3552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0786 0.1589 ( 3443 PWs) bands (ev): -28.5592 -28.5592 -28.5522 -28.5522 -11.4198 -11.4198 -11.3563 -11.3563 -10.3908 -10.3908 -10.2840 -10.2840 -10.1650 -10.1650 -10.1524 -10.1524 -7.8478 -7.8478 -7.7114 -7.7114 1.1630 1.1630 1.7277 1.7277 2.5672 2.5672 2.9691 2.9691 3.1661 3.1661 3.2400 3.2400 3.7482 3.7482 4.2903 4.2903 8.2604 8.2604 8.7607 8.7607 9.4371 9.4371 9.7141 9.7141 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0786-0.2200 ( 3444 PWs) bands (ev): -28.5578 -28.5578 -28.5536 -28.5536 -11.4106 -11.4106 -11.3648 -11.3648 -10.3809 -10.3809 -10.2909 -10.2909 -10.1662 -10.1662 -10.1565 -10.1565 -7.8587 -7.8587 -7.6978 -7.6978 1.2271 1.2271 1.5641 1.5641 2.7233 2.7233 2.9436 2.9436 3.0298 3.0298 3.3893 3.3893 3.8505 3.8505 4.1511 4.1511 8.2756 8.2756 8.7401 8.7401 9.3379 9.3379 9.6465 9.6465 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1057-0.0612 ( 3464 PWs) bands (ev): -28.5598 -28.5598 -28.5493 -28.5493 -11.4397 -11.4397 -11.3436 -11.3436 -10.4175 -10.4175 -10.2417 -10.2417 -10.1779 -10.1779 -10.1688 -10.1688 -7.9016 -7.9016 -7.6573 -7.6573 1.1220 1.1220 2.0316 2.0316 2.4576 2.4576 2.8587 2.8587 3.0978 3.0978 3.1712 3.1712 3.7669 3.7669 4.2734 4.2734 8.5134 8.5134 8.6353 8.6353 9.0648 9.0648 9.6473 9.6473 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1057 0.1283 ( 3451 PWs) bands (ev): -28.5585 -28.5585 -28.5506 -28.5506 -11.4264 -11.4264 -11.3549 -11.3549 -10.3982 -10.3982 -10.2759 -10.2759 -10.1763 -10.1763 -10.1632 -10.1632 -7.8575 -7.8575 -7.6952 -7.6952 1.1350 1.1350 1.8678 1.8678 2.5936 2.5936 2.9702 2.9702 3.1840 3.1840 3.2007 3.2007 3.5834 3.5834 4.2414 4.2414 7.8319 7.8319 8.9172 8.9172 9.6162 9.6162 9.8331 9.8331 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1057-0.2506 ( 3475 PWs) bands (ev): -28.5559 -28.5559 -28.5533 -28.5533 -11.4039 -11.4039 -11.3770 -11.3770 -10.3662 -10.3662 -10.3120 -10.3120 -10.1769 -10.1769 -10.1629 -10.1629 -7.8154 -7.8154 -7.7329 -7.7329 1.4005 1.4005 1.4746 1.4746 2.7888 2.7888 2.7940 2.7940 3.0179 3.0179 3.3149 3.3149 4.0110 4.0110 4.0175 4.0175 7.8659 7.8659 8.6408 8.6408 9.6508 9.6508 9.7971 9.7971 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2899-0.0918 ( 3455 PWs) bands (ev): -28.5541 -28.5541 -28.5459 -28.5459 -11.4366 -11.4366 -11.3875 -11.3875 -10.3989 -10.3989 -10.3274 -10.3274 -10.2187 -10.2187 -10.1919 -10.1919 -7.7784 -7.7784 -7.7232 -7.7232 1.4207 1.4207 1.7347 1.7347 2.3498 2.3498 2.8389 2.8389 2.9905 2.9905 3.0924 3.0924 3.9173 3.9173 4.1914 4.1914 8.3683 8.3683 8.8939 8.8939 9.2448 9.2448 10.1231 10.1231 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2899 0.0977 ( 3454 PWs) bands (ev): -28.5535 -28.5535 -28.5465 -28.5465 -11.4325 -11.4325 -11.3906 -11.3906 -10.3918 -10.3918 -10.3343 -10.3343 -10.2281 -10.2281 -10.1851 -10.1851 -7.7589 -7.7589 -7.7409 -7.7409 1.3735 1.3735 1.7900 1.7900 2.3024 2.3024 2.8569 2.8569 3.0388 3.0388 3.1137 3.1137 3.8504 3.8504 4.2307 4.2307 8.0770 8.0770 8.8422 8.8422 9.7534 9.7534 10.2620 10.2620 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2899-0.2812 ( 3460 PWs) bands (ev): -28.5508 -28.5508 -28.5492 -28.5492 -11.4202 -11.4202 -11.4040 -11.4040 -10.3861 -10.3861 -10.3415 -10.3415 -10.2154 -10.2154 -10.1945 -10.1945 -7.7781 -7.7781 -7.7222 -7.7222 1.4503 1.4503 1.5402 1.5402 2.6516 2.6516 2.7622 2.7622 3.0106 3.0106 3.1821 3.1821 3.9150 3.9150 4.0379 4.0379 7.7839 7.7839 8.5927 8.5927 9.9139 9.9139 10.5622 10.5622 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6313 0.0612 ( 3453 PWs) bands (ev): -28.5496 -28.5496 -28.5436 -28.5436 -11.4402 -11.4402 -11.4214 -11.4214 -10.3957 -10.3957 -10.3737 -10.3737 -10.2463 -10.2463 -10.2188 -10.2188 -7.7437 -7.7437 -7.7172 -7.7172 1.5116 1.5116 1.5968 1.5968 2.4112 2.4112 2.6544 2.6544 2.9611 2.9611 3.0157 3.0157 4.1106 4.1106 4.1564 4.1564 8.5580 8.5580 9.0060 9.0060 9.6785 9.6785 10.3076 10.3076 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6313 0.2506 ( 3451 PWs) bands (ev): -28.5489 -28.5489 -28.5442 -28.5442 -11.4414 -11.4414 -11.4207 -11.4207 -10.4140 -10.4140 -10.3406 -10.3406 -10.2727 -10.2727 -10.2051 -10.2051 -7.8086 -7.8086 -7.6528 -7.6528 1.4579 1.4579 1.6234 1.6234 2.3400 2.3400 2.7851 2.7851 2.8976 2.8976 3.0597 3.0597 4.1091 4.1091 4.1773 4.1773 8.2238 8.2238 9.5183 9.5183 9.8190 9.8190 10.2270 10.2270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6313-0.1283 ( 3461 PWs) bands (ev): -28.5480 -28.5480 -28.5451 -28.5451 -11.4410 -11.4410 -11.4224 -11.4224 -10.4184 -10.4184 -10.3480 -10.3480 -10.2525 -10.2525 -10.2105 -10.2105 -7.7989 -7.7989 -7.6647 -7.6647 1.3990 1.3990 1.6287 1.6287 2.4833 2.4833 2.7280 2.7280 2.9851 2.9851 3.0422 3.0422 4.0239 4.0239 4.1279 4.1279 8.0024 8.0024 9.0595 9.0595 10.1965 10.1965 10.9254 10.9254 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4471 0.0306 ( 3461 PWs) bands (ev): -28.5512 -28.5512 -28.5442 -28.5442 -11.4405 -11.4405 -11.4098 -11.4098 -10.3955 -10.3955 -10.3476 -10.3476 -10.2609 -10.2609 -10.2214 -10.2214 -7.7449 -7.7449 -7.7158 -7.7158 1.3013 1.3013 1.7734 1.7734 2.3883 2.3883 2.6651 2.6651 2.9466 2.9466 3.0738 3.0738 4.0594 4.0594 4.3080 4.3080 8.7396 8.7396 9.3227 9.3227 9.7307 9.7307 10.0874 10.0874 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4471 0.2200 ( 3451 PWs) bands (ev): -28.5493 -28.5493 -28.5461 -28.5461 -11.4389 -11.4389 -11.4128 -11.4128 -10.4073 -10.4073 -10.3335 -10.3335 -10.2588 -10.2588 -10.2214 -10.2214 -7.7972 -7.7972 -7.6672 -7.6672 1.4085 1.4085 1.5447 1.5447 2.6182 2.6182 2.6971 2.6971 2.8761 2.8761 3.0975 3.0975 4.0437 4.0437 4.1968 4.1968 8.3364 8.3364 9.4450 9.4450 10.0674 10.0674 10.5818 10.5818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4471-0.1589 ( 3452 PWs) bands (ev): -28.5498 -28.5498 -28.5455 -28.5455 -11.4356 -11.4356 -11.4168 -11.4168 -10.4052 -10.4052 -10.3360 -10.3360 -10.2665 -10.2665 -10.2125 -10.2125 -7.7864 -7.7864 -7.6776 -7.6776 1.3180 1.3180 1.6440 1.6440 2.5150 2.5150 2.8336 2.8336 2.9430 2.9430 2.9875 2.9875 4.0610 4.0610 4.1812 4.1812 8.2094 8.2094 9.6318 9.6318 10.2052 10.2052 10.6130 10.6130 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2628-0.0000 ( 3455 PWs) bands (ev): -28.5571 -28.5571 -28.5474 -28.5474 -11.4395 -11.4395 -11.3680 -11.3680 -10.4089 -10.4089 -10.2796 -10.2796 -10.2209 -10.2209 -10.1947 -10.1947 -7.8259 -7.8259 -7.6841 -7.6841 1.1855 1.1855 1.9541 1.9541 2.1765 2.1765 2.9013 2.9013 2.9512 2.9512 3.2911 3.2911 3.8877 3.8877 4.3963 4.3963 8.9670 8.9670 9.0769 9.0769 9.3363 9.3363 9.5283 9.5283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2628 0.1895 ( 3447 PWs) bands (ev): -28.5547 -28.5547 -28.5498 -28.5498 -11.4226 -11.4226 -11.3851 -11.3851 -10.3850 -10.3850 -10.3156 -10.3156 -10.2109 -10.2109 -10.1942 -10.1942 -7.7904 -7.7904 -7.7182 -7.7182 1.2838 1.2838 1.5750 1.5750 2.6234 2.6234 2.9197 2.9197 3.0045 3.0045 3.1695 3.1695 3.9050 3.9050 4.1912 4.1912 8.6314 8.6314 8.7105 8.7105 9.8662 9.8662 10.1022 10.1022 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2628-0.1895 ( 3447 PWs) bands (ev): -28.5547 -28.5547 -28.5498 -28.5498 -11.4226 -11.4226 -11.3851 -11.3851 -10.3850 -10.3850 -10.3156 -10.3156 -10.2109 -10.2109 -10.1942 -10.1942 -7.7904 -7.7904 -7.7182 -7.7182 1.2838 1.2838 1.5750 1.5750 2.6234 2.6234 2.9197 2.9197 3.0045 3.0045 3.1695 3.1695 3.9050 3.9050 4.1912 4.1912 8.6314 8.6314 8.7105 8.7105 9.8662 9.8662 10.1022 10.1022 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1571-0.0612 ( 3446 PWs) bands (ev): -28.5545 -28.5545 -28.5462 -28.5462 -11.4399 -11.4399 -11.3886 -11.3886 -10.4103 -10.4103 -10.3313 -10.3313 -10.2150 -10.2150 -10.1857 -10.1857 -7.7909 -7.7909 -7.7046 -7.7046 1.3028 1.3028 1.7485 1.7485 2.2911 2.2911 2.7844 2.7844 3.0033 3.0033 3.2539 3.2539 3.9602 3.9602 4.3033 4.3033 8.4617 8.4617 8.9372 8.9373 9.8450 9.8450 9.8697 9.8697 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1571 0.1283 ( 3441 PWs) bands (ev): -28.5535 -28.5535 -28.5472 -28.5472 -11.4298 -11.4298 -11.4003 -11.4003 -10.4006 -10.4006 -10.3436 -10.3436 -10.2196 -10.2196 -10.1758 -10.1758 -7.8002 -7.8002 -7.6956 -7.6956 1.3259 1.3259 1.6408 1.6408 2.3574 2.3574 2.8426 2.8426 3.0329 3.0329 3.2102 3.2102 4.0095 4.0095 4.2326 4.2326 7.9054 7.9054 9.5141 9.5141 9.7633 9.7633 10.2980 10.2980 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1571-0.2506 ( 3449 PWs) bands (ev): -28.5517 -28.5517 -28.5490 -28.5490 -11.4311 -11.4311 -11.3989 -11.3989 -10.4110 -10.4110 -10.3271 -10.3271 -10.2122 -10.2122 -10.1883 -10.1883 -7.8422 -7.8422 -7.6542 -7.6542 1.3274 1.3274 1.4977 1.4977 2.6492 2.6492 2.8385 2.8385 2.9787 2.9787 3.3349 3.3349 3.8869 3.8869 4.1037 4.1037 7.8273 7.8273 9.3913 9.3913 9.6810 9.6810 10.4975 10.4975 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0271-0.0918 ( 3455 PWs) bands (ev): -28.5541 -28.5541 -28.5459 -28.5459 -11.4366 -11.4366 -11.3875 -11.3875 -10.3989 -10.3989 -10.3274 -10.3274 -10.2187 -10.2187 -10.1919 -10.1919 -7.7784 -7.7784 -7.7232 -7.7232 1.4207 1.4207 1.7347 1.7347 2.3498 2.3498 2.8389 2.8389 2.9905 2.9905 3.0924 3.0924 3.9173 3.9173 4.1914 4.1914 8.3683 8.3683 8.8939 8.8939 9.2448 9.2448 10.1231 10.1231 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0271 0.0977 ( 3454 PWs) bands (ev): -28.5535 -28.5535 -28.5465 -28.5465 -11.4325 -11.4325 -11.3906 -11.3906 -10.3918 -10.3918 -10.3343 -10.3343 -10.2281 -10.2281 -10.1851 -10.1851 -7.7589 -7.7589 -7.7409 -7.7409 1.3735 1.3735 1.7900 1.7900 2.3024 2.3024 2.8569 2.8569 3.0388 3.0388 3.1137 3.1137 3.8504 3.8504 4.2307 4.2307 8.0770 8.0770 8.8422 8.8422 9.7534 9.7534 10.2620 10.2620 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0271-0.2812 ( 3460 PWs) bands (ev): -28.5508 -28.5508 -28.5492 -28.5492 -11.4202 -11.4202 -11.4040 -11.4040 -10.3861 -10.3861 -10.3415 -10.3415 -10.2154 -10.2154 -10.1945 -10.1945 -7.7781 -7.7781 -7.7222 -7.7222 1.4503 1.4503 1.5402 1.5402 2.6516 2.6516 2.7622 2.7622 3.0106 3.0106 3.1821 3.1821 3.9150 3.9150 4.0379 4.0379 7.7839 7.7839 8.5927 8.5927 9.9139 9.9139 10.5622 10.5622 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2114-0.1223 ( 3469 PWs) bands (ev): -28.5504 -28.5504 -28.5436 -28.5436 -11.4344 -11.4344 -11.4157 -11.4157 -10.3861 -10.3861 -10.3711 -10.3711 -10.2370 -10.2370 -10.2004 -10.2004 -7.7994 -7.7994 -7.6838 -7.6838 1.5766 1.5766 1.7204 1.7204 2.2535 2.2535 2.7920 2.7920 2.8800 2.8800 3.0940 3.0940 4.0330 4.0330 4.0553 4.0553 7.4216 7.4216 9.4319 9.4319 9.7429 9.7429 10.2513 10.2513 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2114 0.0671 ( 3473 PWs) bands (ev): -28.5500 -28.5500 -28.5440 -28.5440 -11.4381 -11.4381 -11.4082 -11.4082 -10.3886 -10.3886 -10.3602 -10.3602 -10.2494 -10.2494 -10.2045 -10.2045 -7.7509 -7.7509 -7.7280 -7.7280 1.5046 1.5046 1.8382 1.8382 2.2204 2.2204 2.7423 2.7423 2.9859 2.9859 3.0360 3.0360 3.9013 3.9013 4.1676 4.1676 7.9211 7.9211 8.5418 8.5418 9.7888 9.7888 10.4313 10.4313 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2114-0.3118 ( 3475 PWs) bands (ev): -28.5474 -28.5474 -28.5466 -28.5466 -11.4321 -11.4321 -11.4165 -11.4165 -10.3989 -10.3989 -10.3570 -10.3570 -10.2265 -10.2265 -10.2146 -10.2146 -7.7893 -7.7893 -7.6930 -7.6930 1.3769 1.3769 1.7747 1.7747 2.5984 2.5984 2.6190 2.6190 3.0779 3.0779 3.1574 3.1574 3.7072 3.7072 4.0967 4.0967 7.1478 7.1478 9.2119 9.2119 10.3945 10.3945 10.6554 10.6554 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7099 0.0306 ( 3467 PWs) bands (ev): -28.5470 -28.5470 -28.5417 -28.5417 -11.4433 -11.4433 -11.4341 -11.4341 -10.4166 -10.4166 -10.3619 -10.3619 -10.2632 -10.2632 -10.2214 -10.2214 -7.8185 -7.8185 -7.6386 -7.6386 1.4836 1.4836 1.8458 1.8458 2.2005 2.2005 2.7487 2.7487 2.9248 2.9248 2.9807 2.9807 3.9535 3.9535 4.1495 4.1495 7.4703 7.4703 9.6979 9.6979 10.1085 10.1085 10.5107 10.5107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7099 0.2200 ( 3477 PWs) bands (ev): -28.5463 -28.5463 -28.5423 -28.5423 -11.4422 -11.4422 -11.4317 -11.4317 -10.4048 -10.4048 -10.3609 -10.3609 -10.2793 -10.2793 -10.2265 -10.2265 -7.7779 -7.7779 -7.6747 -7.6747 1.6649 1.6649 1.6906 1.6906 2.2130 2.2130 2.6732 2.6732 2.9112 2.9112 2.9277 2.9277 4.0745 4.0745 4.1302 4.1302 8.3062 8.3062 8.6132 8.6132 9.7865 9.7865 10.5711 10.5711 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7099-0.1589 ( 3478 PWs) bands (ev): -28.5451 -28.5451 -28.5435 -28.5435 -11.4441 -11.4441 -11.4314 -11.4314 -10.4104 -10.4104 -10.3696 -10.3696 -10.2524 -10.2524 -10.2351 -10.2351 -7.7669 -7.7669 -7.6890 -7.6890 1.4890 1.4890 1.8321 1.8321 2.3437 2.3437 2.5895 2.5895 2.9151 2.9151 3.0173 3.0173 3.9302 3.9302 4.1621 4.1621 7.5824 7.5824 9.3485 9.3485 10.0674 10.0674 10.5832 10.5832 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5256-0.0000 ( 3476 PWs) bands (ev): -28.5474 -28.5474 -28.5420 -28.5420 -11.4435 -11.4435 -11.4295 -11.4295 -10.3991 -10.3991 -10.3535 -10.3535 -10.2880 -10.2880 -10.2481 -10.2481 -7.7600 -7.7600 -7.6814 -7.6814 1.4161 1.4161 1.8400 1.8400 2.3315 2.3315 2.6610 2.6610 2.8272 2.8272 2.9556 2.9556 4.0292 4.0292 4.2453 4.2453 8.4304 8.4304 9.6534 9.6534 9.7667 9.7667 10.4861 10.4861 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5256 0.1895 ( 3472 PWs) bands (ev): -28.5460 -28.5460 -28.5433 -28.5433 -11.4430 -11.4430 -11.4296 -11.4296 -10.3992 -10.3992 -10.3516 -10.3516 -10.2852 -10.2852 -10.2532 -10.2532 -7.7418 -7.7418 -7.7004 -7.7004 1.5009 1.5009 1.7047 1.7047 2.4524 2.4524 2.6459 2.6459 2.8305 2.8305 2.8821 2.8821 4.0874 4.0874 4.1955 4.1955 8.7447 8.7447 9.3535 9.3535 9.7488 9.7488 10.4420 10.4420 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5256-0.1895 ( 3472 PWs) bands (ev): -28.5460 -28.5460 -28.5433 -28.5433 -11.4430 -11.4430 -11.4296 -11.4296 -10.3992 -10.3992 -10.3516 -10.3516 -10.2852 -10.2852 -10.2532 -10.2532 -7.7418 -7.7418 -7.7004 -7.7004 1.5009 1.5009 1.7047 1.7047 2.4524 2.4524 2.6459 2.6459 2.8305 2.8305 2.8821 2.8821 4.0874 4.0874 4.1955 4.1955 8.7447 8.7447 9.3535 9.3535 9.7488 9.7488 10.4420 10.4420 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3414-0.0306 ( 3461 PWs) bands (ev): -28.5512 -28.5512 -28.5442 -28.5442 -11.4405 -11.4405 -11.4098 -11.4098 -10.3955 -10.3955 -10.3476 -10.3476 -10.2609 -10.2609 -10.2214 -10.2214 -7.7449 -7.7449 -7.7158 -7.7158 1.3013 1.3013 1.7734 1.7734 2.3883 2.3883 2.6651 2.6651 2.9466 2.9466 3.0738 3.0738 4.0594 4.0594 4.3080 4.3080 8.7396 8.7396 9.3227 9.3227 9.7307 9.7307 10.0874 10.0874 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3414 0.1589 ( 3452 PWs) bands (ev): -28.5498 -28.5498 -28.5455 -28.5455 -11.4356 -11.4356 -11.4168 -11.4168 -10.4052 -10.4052 -10.3360 -10.3360 -10.2665 -10.2665 -10.2125 -10.2125 -7.7864 -7.7864 -7.6776 -7.6776 1.3180 1.3180 1.6440 1.6440 2.5150 2.5150 2.8336 2.8336 2.9430 2.9430 2.9875 2.9875 4.0610 4.0610 4.1812 4.1812 8.2094 8.2094 9.6318 9.6318 10.2052 10.2052 10.6130 10.6130 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3414-0.2200 ( 3451 PWs) bands (ev): -28.5493 -28.5493 -28.5461 -28.5461 -11.4389 -11.4389 -11.4128 -11.4128 -10.4073 -10.4073 -10.3335 -10.3335 -10.2588 -10.2588 -10.2214 -10.2214 -7.7972 -7.7972 -7.6672 -7.6672 1.4085 1.4085 1.5447 1.5447 2.6182 2.6182 2.6971 2.6971 2.8761 2.8761 3.0975 3.0975 4.0437 4.0437 4.1968 4.1968 8.3364 8.3364 9.4450 9.4450 10.0674 10.0674 10.5818 10.5818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2357 0.0918 ( 3448 PWs) bands (ev): -28.5508 -28.5508 -28.5445 -28.5445 -11.4414 -11.4414 -11.4178 -11.4178 -10.4067 -10.4067 -10.3792 -10.3792 -10.2234 -10.2234 -10.1977 -10.1977 -7.7381 -7.7381 -7.7319 -7.7319 1.5027 1.5027 1.5095 1.5095 2.4116 2.4116 2.5577 2.5577 3.0189 3.0189 3.1586 3.1586 4.1905 4.1905 4.2165 4.2165 8.3323 8.3323 8.8332 8.8332 10.2630 10.2630 10.5248 10.5248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2357 0.2812 ( 3445 PWs) bands (ev): -28.5498 -28.5498 -28.5456 -28.5456 -11.4449 -11.4449 -11.4173 -11.4173 -10.4324 -10.4324 -10.3475 -10.3475 -10.2306 -10.2306 -10.1881 -10.1881 -7.8550 -7.8550 -7.6178 -7.6178 1.2890 1.2890 1.5562 1.5562 2.5144 2.5144 2.7670 2.7670 2.9663 2.9663 3.2714 3.2714 4.0541 4.0541 4.1522 4.1522 7.6664 7.6664 9.7941 9.7941 10.2400 10.2400 10.4925 10.4925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4199 0.0612 ( 3453 PWs) bands (ev): -28.5496 -28.5496 -28.5436 -28.5436 -11.4402 -11.4402 -11.4214 -11.4214 -10.3957 -10.3957 -10.3737 -10.3737 -10.2463 -10.2463 -10.2188 -10.2188 -7.7437 -7.7437 -7.7172 -7.7172 1.5116 1.5116 1.5968 1.5968 2.4112 2.4112 2.6544 2.6544 2.9611 2.9611 3.0157 3.0157 4.1106 4.1106 4.1564 4.1564 8.5580 8.5580 9.0060 9.0060 9.6785 9.6785 10.3076 10.3076 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4199 0.2506 ( 3451 PWs) bands (ev): -28.5489 -28.5489 -28.5442 -28.5442 -11.4414 -11.4414 -11.4207 -11.4207 -10.4140 -10.4140 -10.3406 -10.3406 -10.2727 -10.2727 -10.2051 -10.2051 -7.8086 -7.8086 -7.6528 -7.6528 1.4579 1.4579 1.6234 1.6234 2.3400 2.3400 2.7851 2.7851 2.8976 2.8976 3.0597 3.0597 4.1091 4.1091 4.1773 4.1773 8.2238 8.2238 9.5183 9.5183 9.8190 9.8190 10.2270 10.2270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4199-0.1283 ( 3461 PWs) bands (ev): -28.5480 -28.5480 -28.5451 -28.5451 -11.4410 -11.4410 -11.4224 -11.4224 -10.4184 -10.4184 -10.3480 -10.3480 -10.2525 -10.2525 -10.2105 -10.2105 -7.7989 -7.7989 -7.6647 -7.6647 1.3990 1.3990 1.6287 1.6287 2.4833 2.4833 2.7280 2.7280 2.9851 2.9851 3.0422 3.0422 4.0239 4.0239 4.1279 4.1279 8.0024 8.0024 9.0595 9.0595 10.1965 10.1965 10.9254 10.9254 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6042 0.0306 ( 3467 PWs) bands (ev): -28.5470 -28.5470 -28.5417 -28.5417 -11.4433 -11.4433 -11.4341 -11.4341 -10.4166 -10.4166 -10.3619 -10.3619 -10.2632 -10.2632 -10.2214 -10.2214 -7.8185 -7.8185 -7.6386 -7.6386 1.4836 1.4836 1.8458 1.8458 2.2005 2.2005 2.7487 2.7487 2.9248 2.9248 2.9807 2.9807 3.9535 3.9535 4.1495 4.1495 7.4703 7.4703 9.6979 9.6979 10.1085 10.1085 10.5107 10.5107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6042 0.2200 ( 3477 PWs) bands (ev): -28.5463 -28.5463 -28.5423 -28.5423 -11.4422 -11.4422 -11.4317 -11.4317 -10.4048 -10.4048 -10.3609 -10.3609 -10.2793 -10.2793 -10.2265 -10.2265 -7.7779 -7.7779 -7.6747 -7.6747 1.6649 1.6649 1.6906 1.6906 2.2130 2.2130 2.6732 2.6732 2.9112 2.9112 2.9277 2.9277 4.0745 4.0745 4.1302 4.1302 8.3062 8.3062 8.6132 8.6132 9.7865 9.7865 10.5711 10.5711 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6042-0.1589 ( 3478 PWs) bands (ev): -28.5451 -28.5451 -28.5435 -28.5435 -11.4441 -11.4441 -11.4314 -11.4314 -10.4104 -10.4104 -10.3696 -10.3696 -10.2524 -10.2524 -10.2351 -10.2351 -7.7669 -7.7669 -7.6890 -7.6890 1.4890 1.4890 1.8321 1.8321 2.3437 2.3437 2.5895 2.5895 2.9151 2.9151 3.0173 3.0173 3.9302 3.9302 4.1621 4.1621 7.5824 7.5824 9.3485 9.3485 10.0674 10.0674 10.5832 10.5832 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3171 0.1835 ( 3468 PWs) bands (ev): -28.5457 -28.5457 -28.5407 -28.5407 -11.4555 -11.4555 -11.4356 -11.4356 -10.4413 -10.4413 -10.3628 -10.3628 -10.2461 -10.2461 -10.2130 -10.2130 -7.8749 -7.8749 -7.5869 -7.5869 1.3716 1.3716 1.9741 1.9741 2.1280 2.1280 2.7266 2.7266 3.0558 3.0558 3.1264 3.1264 3.7667 3.7667 4.1449 4.1449 6.8609 6.8609 10.1235 10.1235 10.2816 10.2816 10.7731 10.7731 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3171 0.3730 ( 3470 PWs) bands (ev): -28.5445 -28.5445 -28.5420 -28.5420 -11.4480 -11.4480 -11.4381 -11.4381 -10.4221 -10.4221 -10.3767 -10.3767 -10.2512 -10.2512 -10.2262 -10.2262 -7.7999 -7.7999 -7.6562 -7.6562 1.5593 1.5593 1.8724 1.8724 2.2083 2.2083 2.5339 2.5339 2.9176 2.9176 3.0419 3.0419 3.9966 3.9966 4.1324 4.1324 7.4129 7.4129 8.8507 8.8507 10.4248 10.4248 10.4836 10.4836 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.0096 ev ! total energy = -190.07493770 Ry Harris-Foulkes estimate = -190.07493769 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -41.13205489 Ry hartree contribution = 33.70723471 Ry xc contribution = -55.19389518 Ry ewald contribution = -127.45622234 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file SrC2.save init_run : 7.88s CPU 17.86s WALL ( 1 calls) electrons : 114.47s CPU 117.13s WALL ( 1 calls) Called by init_run: wfcinit : 3.83s CPU 4.72s WALL ( 1 calls) potinit : 0.52s CPU 1.68s WALL ( 1 calls) Called by electrons: c_bands : 97.43s CPU 98.17s WALL ( 11 calls) sum_band : 14.16s CPU 14.42s WALL ( 11 calls) v_of_rho : 0.32s CPU 1.06s WALL ( 12 calls) v_h : 0.04s CPU 0.04s WALL ( 12 calls) v_xc : 0.28s CPU 0.78s WALL ( 12 calls) newd : 2.36s CPU 2.56s WALL ( 12 calls) mix_rho : 0.33s CPU 1.16s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.31s WALL ( 1288 calls) cegterg : 93.71s CPU 94.39s WALL ( 616 calls) Called by sum_band: sum_band:bec : 1.21s CPU 1.47s WALL ( 616 calls) addusdens : 0.88s CPU 0.88s WALL ( 11 calls) Called by *egterg: h_psi : 56.95s CPU 58.72s WALL ( 2346 calls) s_psi : 5.26s CPU 5.31s WALL ( 2346 calls) g_psi : 0.10s CPU 0.10s WALL ( 1674 calls) cdiaghg : 18.93s CPU 18.83s WALL ( 2290 calls) cegterg:over : 6.94s CPU 6.36s WALL ( 1674 calls) cegterg:upda : 0.73s CPU 1.34s WALL ( 1674 calls) cegterg:last : 0.37s CPU 0.60s WALL ( 616 calls) Called by h_psi: h_psi:vloc : 45.84s CPU 46.80s WALL ( 2346 calls) h_psi:vnl : 11.05s CPU 11.79s WALL ( 2346 calls) add_vuspsi : 3.26s CPU 4.13s WALL ( 2346 calls) General routines calbec : 10.54s CPU 10.19s WALL ( 2962 calls) fft : 0.78s CPU 1.71s WALL ( 356 calls) ffts : 0.05s CPU 0.09s WALL ( 92 calls) fftw : 51.38s CPU 52.13s WALL ( 349144 calls) interpolate : 0.25s CPU 0.29s WALL ( 92 calls) Parallel routines fft_scatter : 32.80s CPU 32.68s WALL ( 349592 calls) PWSCF : 2m13.08s CPU 2m51.55s WALL This run was terminated on: 18:44:40 22Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=