Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:28:20 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 59 33 9 3873 1680 257 Max 60 34 10 3878 1698 266 Sum 2127 1219 349 139517 60813 9397 bravais-lattice index = 14 lattice parameter (alat) = 8.7814 a.u. unit-cell volume = 1397.1963 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.781368 celldm(2)= 1.060600 celldm(3)= 1.945448 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.060600 0.000000 ) a(3) = ( 0.000000 0.000000 1.945448 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.942863 -0.000000 ) b(3) = ( 0.000000 0.000000 0.514021 ) PseudoPot. # 1 for O read from file: /users/gautes/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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /users/gautes/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) H 1.00 1.00790 H( 1.00) C 4.00 12.01070 C( 1.00) 4 Sym. Ops. (no inversion) found ( 3 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9727238 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5302998 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9727238 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -0.5302998 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_2 (222) there are 5 classes and 1 irreducible representations the character table: E -E C2 C2' C2'' -C2 -C2' -C2'' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 32 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 0.1713402), wk = 0.0185185 k( 3) = ( 0.0000000 0.1571438 -0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.1571438 0.1713402), wk = 0.0370370 k( 5) = ( 0.0000000 0.3142876 -0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.3142876 0.1713402), wk = 0.0370370 k( 7) = ( 0.0000000 -0.4714315 0.0000000), wk = 0.0092593 k( 8) = ( 0.0000000 -0.4714315 0.1713402), wk = 0.0185185 k( 9) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 -0.0000000 0.1713402), wk = 0.0370370 k( 11) = ( 0.1666667 0.1571438 -0.0000000), wk = 0.0370370 k( 12) = ( 0.1666667 0.1571438 0.1713402), wk = 0.0740741 k( 13) = ( 0.1666667 0.3142876 -0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 0.3142876 0.1713402), wk = 0.0740741 k( 15) = ( 0.1666667 -0.4714315 0.0000000), wk = 0.0185185 k( 16) = ( 0.1666667 -0.4714315 0.1713402), wk = 0.0370370 k( 17) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0185185 k( 18) = ( 0.3333333 -0.0000000 0.1713402), wk = 0.0370370 k( 19) = ( 0.3333333 0.1571438 -0.0000000), wk = 0.0370370 k( 20) = ( 0.3333333 0.1571438 0.1713402), wk = 0.0740741 k( 21) = ( 0.3333333 0.3142876 -0.0000000), wk = 0.0370370 k( 22) = ( 0.3333333 0.3142876 0.1713402), wk = 0.0740741 k( 23) = ( 0.3333333 -0.4714315 0.0000000), wk = 0.0185185 k( 24) = ( 0.3333333 -0.4714315 0.1713402), wk = 0.0370370 k( 25) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0092593 k( 26) = ( -0.5000000 0.0000000 0.1713402), wk = 0.0185185 k( 27) = ( -0.5000000 0.1571438 0.0000000), wk = 0.0185185 k( 28) = ( -0.5000000 0.1571438 0.1713402), wk = 0.0370370 k( 29) = ( -0.5000000 0.3142876 0.0000000), wk = 0.0185185 k( 30) = ( -0.5000000 0.3142876 0.1713402), wk = 0.0370370 k( 31) = ( -0.5000000 -0.4714315 0.0000000), wk = 0.0092593 k( 32) = ( -0.5000000 -0.4714315 0.1713402), 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 = 0.0370370 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 9) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0370370 k( 11) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741 k( 13) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0740741 k( 15) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185 k( 16) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0370370 k( 17) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0185185 k( 18) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0370370 k( 19) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0370370 k( 20) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0740741 k( 21) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 22) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 23) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 24) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0370370 k( 25) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0092593 k( 26) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0185185 k( 27) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0185185 k( 28) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0370370 k( 29) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0185185 k( 30) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0370370 k( 31) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 32) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 139517 G-vectors FFT dimensions: ( 54, 54, 100) Smooth grid: 60813 G-vectors FFT dimensions: ( 40, 45, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 444, 68) NL pseudopotentials 0.49 Mb ( 222, 144) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.03 Mb ( 3877) G-vector shells 0.01 Mb ( 1950) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.84 Mb ( 444, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.30 Mb ( 144, 2, 68) Arrays for rho mixing 1.07 Mb ( 8748, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 55.99968, renormalised to 56.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 15.9 secs total energy = -196.95671939 Ry Harris-Foulkes estimate = -199.03892173 Ry estimated scf accuracy < 3.32993737 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-03, avg # of iterations = 3.4 total cpu time spent up to now is 26.9 secs total energy = -197.60195752 Ry Harris-Foulkes estimate = -198.09465812 Ry estimated scf accuracy < 0.85035476 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-03, avg # of iterations = 3.2 total cpu time spent up to now is 36.9 secs total energy = -197.79993850 Ry Harris-Foulkes estimate = -197.83289096 Ry estimated scf accuracy < 0.06029108 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-04, avg # of iterations = 4.5 total cpu time spent up to now is 48.0 secs total energy = -197.81417539 Ry Harris-Foulkes estimate = -197.81858043 Ry estimated scf accuracy < 0.00848844 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-05, avg # of iterations = 3.7 total cpu time spent up to now is 58.5 secs total energy = -197.81605741 Ry Harris-Foulkes estimate = -197.81606793 Ry estimated scf accuracy < 0.00006728 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-07, avg # of iterations = 4.2 total cpu time spent up to now is 70.4 secs total energy = -197.81618620 Ry Harris-Foulkes estimate = -197.81619812 Ry estimated scf accuracy < 0.00002721 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-08, avg # of iterations = 3.9 total cpu time spent up to now is 79.5 secs total energy = -197.81619235 Ry Harris-Foulkes estimate = -197.81619247 Ry estimated scf accuracy < 0.00000063 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-09, avg # of iterations = 4.0 total cpu time spent up to now is 90.8 secs total energy = -197.81619312 Ry Harris-Foulkes estimate = -197.81619323 Ry estimated scf accuracy < 0.00000025 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-10, avg # of iterations = 1.2 total cpu time spent up to now is 97.3 secs total energy = -197.81619311 Ry Harris-Foulkes estimate = -197.81619314 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-11, avg # of iterations = 3.1 total cpu time spent up to now is 108.1 secs total energy = -197.81619315 Ry Harris-Foulkes estimate = -197.81619318 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-11, avg # of iterations = 1.0 total cpu time spent up to now is 114.6 secs total energy = -197.81619315 Ry Harris-Foulkes estimate = -197.81619316 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-11, avg # of iterations = 3.0 total cpu time spent up to now is 123.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7611 PWs) bands (ev): -21.7890 -21.7890 -21.7624 -21.7624 -21.1874 -21.1874 -21.1693 -21.1693 -13.2110 -13.2110 -13.0763 -13.0763 -13.0475 -13.0475 -12.8508 -12.8508 -8.6904 -8.6904 -8.6108 -8.6108 -8.0677 -8.0677 -8.0194 -8.0194 -6.5776 -6.5776 -6.5689 -6.5689 -6.4141 -6.4141 -6.3882 -6.3882 -6.2822 -6.2822 -6.2178 -6.2178 -5.8904 -5.8904 -5.8770 -5.8770 -4.1448 -4.1448 -4.0803 -4.0803 -3.0651 -3.0651 -2.8966 -2.8966 -2.3337 -2.3337 -1.7988 -1.7988 -1.6651 -1.6651 -1.5079 -1.5079 4.4941 4.4941 4.9213 4.9213 5.8910 5.8910 6.2233 6.2233 6.9286 6.9286 7.9244 7.9245 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 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 0.1713 ( 7595 PWs) bands (ev): -21.7825 -21.7825 -21.7692 -21.7692 -21.1826 -21.1826 -21.1736 -21.1736 -13.1951 -13.1950 -13.1457 -13.1453 -12.9629 -12.9626 -12.8824 -12.8822 -8.6711 -8.6708 -8.6313 -8.6310 -8.0550 -8.0545 -8.0308 -8.0303 -6.5862 -6.5850 -6.5847 -6.5839 -6.3817 -6.3807 -6.3790 -6.3768 -6.2782 -6.2763 -6.2353 -6.2346 -5.8941 -5.8935 -5.8862 -5.8856 -4.1306 -4.1300 -4.0986 -4.0980 -3.0276 -3.0255 -2.9461 -2.9435 -2.2187 -2.2160 -1.9761 -1.9733 -1.5787 -1.5770 -1.5222 -1.5212 4.5990 4.5991 4.8124 4.8125 6.0016 6.0018 6.1817 6.1817 7.0865 7.0865 7.5704 7.5705 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 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 0.1571-0.0000 ( 7614 PWs) bands (ev): -21.7844 -21.7844 -21.7613 -21.7613 -21.1859 -21.1859 -21.1703 -21.1703 -13.2025 -13.2023 -13.0872 -13.0870 -13.0637 -13.0635 -12.8926 -12.8924 -8.6841 -8.6838 -8.6208 -8.6203 -8.0470 -8.0460 -7.9762 -7.9757 -6.6865 -6.6837 -6.4980 -6.4965 -6.4824 -6.4813 -6.3432 -6.3414 -6.2272 -6.2262 -6.2023 -6.2010 -5.9310 -5.9299 -5.9154 -5.9144 -4.1217 -4.1215 -4.0727 -4.0726 -3.0101 -3.0091 -2.8674 -2.8663 -2.2594 -2.2593 -1.7923 -1.7908 -1.6236 -1.6226 -1.4875 -1.4867 4.4017 4.4017 4.9776 4.9777 6.0447 6.0449 6.2015 6.2016 6.5669 6.5670 7.6165 7.6165 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 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 0.1571 0.1713 ( 7607 PWs) bands (ev): -21.7788 -21.7788 -21.7672 -21.7672 -21.1818 -21.1818 -21.1740 -21.1740 -13.1892 -13.1890 -13.1472 -13.1469 -12.9899 -12.9896 -12.9199 -12.9197 -8.6688 -8.6684 -8.6371 -8.6366 -8.0290 -8.0280 -7.9936 -7.9927 -6.6637 -6.6611 -6.5951 -6.5930 -6.3662 -6.3640 -6.3224 -6.3197 -6.2560 -6.2549 -6.2381 -6.2365 -5.9290 -5.9283 -5.9200 -5.9193 -4.1109 -4.1103 -4.0865 -4.0860 -2.9771 -2.9752 -2.9073 -2.9050 -2.1572 -2.1550 -1.9395 -1.9369 -1.5569 -1.5551 -1.5028 -1.5018 4.5532 4.5532 4.8575 4.8576 5.9655 5.9658 6.1145 6.1146 6.8663 6.8666 7.3143 7.3147 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 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 0.3143-0.0000 ( 7598 PWs) bands (ev): -21.7739 -21.7739 -21.7604 -21.7604 -21.1821 -21.1821 -21.1731 -21.1731 -13.1686 -13.1684 -13.1082 -13.1079 -13.0963 -13.0961 -12.9918 -12.9915 -8.6703 -8.6700 -8.6384 -8.6381 -7.9824 -7.9809 -7.9066 -7.9065 -6.7374 -6.7346 -6.6430 -6.6425 -6.4326 -6.4308 -6.2615 -6.2598 -6.2341 -6.2322 -6.1032 -6.1017 -6.0392 -6.0389 -5.9719 -5.9706 -4.0787 -4.0785 -4.0570 -4.0569 -2.9005 -2.8997 -2.8204 -2.8193 -2.0716 -2.0709 -1.7973 -1.7952 -1.5218 -1.5202 -1.4436 -1.4423 4.3389 4.3389 4.9860 4.9861 5.6671 5.6672 6.2030 6.2032 6.6649 6.6652 6.9459 6.9460 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 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 0.3143 0.1713 ( 7622 PWs) bands (ev): -21.7706 -21.7706 -21.7639 -21.7639 -21.1798 -21.1798 -21.1753 -21.1753 -13.1626 -13.1624 -13.1417 -13.1415 -13.0518 -13.0516 -13.0088 -13.0085 -8.6634 -8.6630 -8.6474 -8.6470 -7.9620 -7.9607 -7.9240 -7.9234 -6.7219 -6.7193 -6.6778 -6.6762 -6.3706 -6.3700 -6.2748 -6.2735 -6.2336 -6.2319 -6.1633 -6.1621 -6.0060 -6.0055 -5.9795 -5.9787 -4.0729 -4.0726 -4.0619 -4.0616 -2.8818 -2.8805 -2.8419 -2.8405 -2.0031 -2.0018 -1.8660 -1.8642 -1.5025 -1.5011 -1.4624 -1.4617 4.5475 4.5475 4.9647 4.9648 5.5114 5.5115 5.8387 5.8387 6.8702 6.8705 7.0918 7.0919 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 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 = 0.0000-0.4714 0.0000 ( 7636 PWs) bands (ev): -21.7643 -21.7643 -21.7643 -21.7643 -21.1774 -21.1774 -21.1774 -21.1774 -13.1159 -13.1159 -13.1156 -13.1156 -13.0961 -13.0961 -13.0958 -13.0958 -8.6547 -8.6547 -8.6547 -8.6547 -7.9096 -7.9096 -7.9086 -7.9086 -6.7303 -6.7303 -6.7287 -6.7287 -6.3363 -6.3363 -6.3346 -6.3346 -6.1680 -6.1680 -6.1676 -6.1676 -6.0132 -6.0132 -6.0116 -6.0116 -4.0541 -4.0541 -4.0538 -4.0538 -2.8245 -2.8245 -2.8243 -2.8243 -1.8830 -1.8830 -1.8815 -1.8815 -1.4409 -1.4409 -1.4394 -1.4394 4.5569 4.5569 4.5569 4.5569 5.9555 5.9555 5.9556 5.9556 6.5032 6.5032 6.5036 6.5036 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 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 = 0.0000-0.4714 0.1713 ( 7618 PWs) bands (ev): -21.7643 -21.7643 -21.7643 -21.7643 -21.1774 -21.1774 -21.1774 -21.1774 -13.1123 -13.1123 -13.1121 -13.1121 -13.0995 -13.0995 -13.0992 -13.0992 -8.6560 -8.6560 -8.6560 -8.6560 -7.9057 -7.9057 -7.9052 -7.9052 -6.7344 -6.7344 -6.7336 -6.7336 -6.3327 -6.3327 -6.3319 -6.3319 -6.1594 -6.1594 -6.1589 -6.1589 -6.0246 -6.0246 -6.0236 -6.0236 -4.0522 -4.0522 -4.0521 -4.0521 -2.8257 -2.8257 -2.8256 -2.8256 -1.8693 -1.8693 -1.8684 -1.8684 -1.4555 -1.4555 -1.4547 -1.4547 4.7716 4.7716 4.7716 4.7716 5.4436 5.4436 5.4437 5.4437 6.9957 6.9957 6.9961 6.9961 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 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 = 0.1667-0.0000-0.0000 ( 7605 PWs) bands (ev): -21.7495 -21.7495 -21.7251 -21.7251 -21.2271 -21.2271 -21.2129 -21.2129 -13.1827 -13.1827 -13.0754 -13.0754 -13.0474 -13.0474 -12.8703 -12.8703 -8.6858 -8.6858 -8.5441 -8.5439 -8.1302 -8.1302 -8.0628 -8.0627 -6.5915 -6.5890 -6.5883 -6.5881 -6.4041 -6.4033 -6.3792 -6.3787 -6.3024 -6.3006 -6.2057 -6.2056 -5.8876 -5.8872 -5.8760 -5.8756 -4.1492 -4.1490 -3.9853 -3.9851 -3.2057 -3.2051 -2.9487 -2.9484 -2.2659 -2.2658 -1.7938 -1.7936 -1.7329 -1.7319 -1.5036 -1.5036 4.6927 4.6928 5.1878 5.1878 6.1107 6.1113 6.3953 6.3953 6.9470 6.9474 7.9012 7.9016 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 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 = 0.1667-0.0000 0.1713 ( 7602 PWs) bands (ev): -21.7436 -21.7436 -21.7314 -21.7314 -21.2234 -21.2234 -21.2163 -21.2163 -13.1710 -13.1709 -13.1323 -13.1320 -12.9734 -12.9731 -12.8996 -12.8995 -8.6537 -8.6532 -8.5835 -8.5829 -8.1102 -8.1094 -8.0770 -8.0764 -6.5981 -6.5967 -6.5856 -6.5844 -6.3908 -6.3889 -6.3747 -6.3716 -6.2876 -6.2855 -6.2308 -6.2302 -5.8899 -5.8893 -5.8823 -5.8818 -4.1158 -4.1156 -4.0356 -4.0354 -3.1351 -3.1337 -3.0092 -3.0076 -2.1760 -2.1744 -1.9734 -1.9715 -1.6121 -1.6108 -1.5297 -1.5291 4.8102 4.8102 5.0557 5.0558 6.2315 6.2319 6.4018 6.4019 7.0482 7.0485 7.5219 7.5221 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 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 = 0.1667 0.1571-0.0000 ( 7610 PWs) bands (ev): -21.7452 -21.7452 -21.7240 -21.7240 -21.2257 -21.2257 -21.2134 -21.2134 -13.1773 -13.1771 -13.0867 -13.0866 -13.0638 -13.0637 -12.9084 -12.9082 -8.6712 -8.6711 -8.5580 -8.5574 -8.1059 -8.1050 -8.0262 -8.0258 -6.6743 -6.6718 -6.5266 -6.5256 -6.4867 -6.4854 -6.3516 -6.3503 -6.2384 -6.2372 -6.1893 -6.1871 -5.9296 -5.9288 -5.9148 -5.9141 -4.1208 -4.1205 -3.9785 -3.9783 -3.1380 -3.1371 -2.9348 -2.9337 -2.1961 -2.1960 -1.7869 -1.7852 -1.6777 -1.6768 -1.4857 -1.4853 4.6199 4.6199 5.2149 5.2150 6.2517 6.2531 6.4646 6.4658 6.6003 6.6005 7.5147 7.5151 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 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 = 0.1667 0.1571 0.1713 ( 7591 PWs) bands (ev): -21.7400 -21.7400 -21.7294 -21.7294 -21.2225 -21.2225 -21.2163 -21.2163 -13.1678 -13.1676 -13.1356 -13.1354 -12.9989 -12.9986 -12.9342 -12.9339 -8.6449 -8.6445 -8.5885 -8.5879 -8.0844 -8.0833 -8.0448 -8.0440 -6.6508 -6.6486 -6.5909 -6.5892 -6.4026 -6.4010 -6.3380 -6.3359 -6.2661 -6.2646 -6.2275 -6.2250 -5.9235 -5.9230 -5.9156 -5.9152 -4.0889 -4.0886 -4.0185 -4.0182 -3.0846 -3.0830 -2.9842 -2.9824 -2.1135 -2.1121 -1.9293 -1.9274 -1.5878 -1.5865 -1.5115 -1.5109 4.7733 4.7733 5.0861 5.0862 6.1763 6.1768 6.3493 6.3495 6.9087 6.9090 7.3302 7.3306 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 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 = 0.1667 0.3143-0.0000 ( 7616 PWs) bands (ev): -21.7353 -21.7353 -21.7231 -21.7231 -21.2222 -21.2222 -21.2151 -21.2151 -13.1518 -13.1516 -13.1085 -13.1082 -13.0969 -13.0967 -12.9983 -12.9981 -8.6399 -8.6398 -8.5834 -8.5828 -8.0379 -8.0366 -7.9659 -7.9658 -6.7169 -6.7145 -6.6451 -6.6442 -6.4734 -6.4718 -6.2826 -6.2800 -6.2341 -6.2334 -6.1100 -6.1080 -6.0279 -6.0273 -5.9799 -5.9787 -4.0550 -4.0547 -3.9735 -3.9732 -3.0111 -3.0104 -2.9146 -2.9133 -2.0218 -2.0211 -1.7831 -1.7812 -1.5528 -1.5517 -1.4483 -1.4475 4.5784 4.5785 5.1987 5.1989 5.8856 5.8859 6.3875 6.3879 6.7026 6.7032 6.9751 6.9757 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 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 = 0.1667 0.3143 0.1713 ( 7617 PWs) bands (ev): -21.7323 -21.7323 -21.7262 -21.7262 -21.2204 -21.2204 -21.2169 -21.2169 -13.1488 -13.1486 -13.1349 -13.1347 -13.0566 -13.0565 -13.0152 -13.0150 -8.6262 -8.6259 -8.5980 -8.5975 -8.0196 -8.0185 -7.9836 -7.9830 -6.7001 -6.6979 -6.6647 -6.6632 -6.4258 -6.4251 -6.3238 -6.3226 -6.2245 -6.2231 -6.1528 -6.1509 -6.0009 -6.0005 -5.9802 -5.9794 -4.0347 -4.0344 -3.9940 -3.9938 -2.9872 -2.9861 -2.9391 -2.9377 -1.9615 -1.9607 -1.8420 -1.8406 -1.5270 -1.5260 -1.4741 -1.4736 4.7747 4.7748 5.1629 5.1631 5.7486 5.7488 6.0392 6.0393 6.8615 6.8618 7.2076 7.2078 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 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 = 0.1667-0.4714 0.0000 ( 7632 PWs) bands (ev): -21.7265 -21.7265 -21.7265 -21.7265 -21.2182 -21.2182 -21.2182 -21.2182 -13.1167 -13.1167 -13.1165 -13.1165 -13.0906 -13.0906 -13.0903 -13.0903 -8.6095 -8.6095 -8.6092 -8.6092 -7.9681 -7.9681 -7.9671 -7.9671 -6.7213 -6.7213 -6.7201 -6.7201 -6.3802 -6.3802 -6.3781 -6.3781 -6.1501 -6.1501 -6.1493 -6.1493 -6.0254 -6.0254 -6.0236 -6.0236 -3.9969 -3.9969 -3.9966 -3.9966 -2.9300 -2.9300 -2.9293 -2.9293 -1.8521 -1.8521 -1.8507 -1.8507 -1.4553 -1.4553 -1.4538 -1.4538 4.7971 4.7971 4.7973 4.7973 6.1453 6.1453 6.1460 6.1460 6.4962 6.4962 6.4970 6.4970 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 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 = 0.1667-0.4714 0.1713 ( 7626 PWs) bands (ev): -21.7265 -21.7265 -21.7265 -21.7265 -21.2182 -21.2182 -21.2182 -21.2182 -13.1115 -13.1115 -13.1113 -13.1113 -13.0957 -13.0957 -13.0955 -13.0955 -8.6093 -8.6093 -8.6091 -8.6091 -7.9670 -7.9670 -7.9665 -7.9665 -6.7183 -6.7183 -6.7177 -6.7177 -6.3880 -6.3880 -6.3868 -6.3868 -6.1351 -6.1351 -6.1342 -6.1342 -6.0372 -6.0372 -6.0361 -6.0361 -3.9968 -3.9968 -3.9965 -3.9965 -2.9299 -2.9299 -2.9294 -2.9294 -1.8352 -1.8352 -1.8344 -1.8344 -1.4721 -1.4721 -1.4713 -1.4713 4.9886 4.9886 4.9888 4.9888 5.6487 5.6487 5.6490 5.6490 6.9904 6.9904 6.9908 6.9908 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 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 = 0.3333-0.0000-0.0000 ( 7601 PWs) bands (ev): -21.6401 -21.6401 -21.6225 -21.6225 -21.3350 -21.3350 -21.3304 -21.3304 -13.1095 -13.1095 -13.0706 -13.0706 -13.0488 -13.0488 -12.9264 -12.9264 -8.6183 -8.6182 -8.4196 -8.4194 -8.2902 -8.2901 -8.1667 -8.1666 -6.6184 -6.6160 -6.6028 -6.6017 -6.4088 -6.4075 -6.3481 -6.3455 -6.3249 -6.3244 -6.2112 -6.2109 -5.8805 -5.8797 -5.8757 -5.8751 -4.0509 -4.0507 -3.7720 -3.7719 -3.5031 -3.5022 -3.1551 -3.1548 -2.1094 -2.1090 -1.8521 -1.8509 -1.7618 -1.7614 -1.5519 -1.5518 5.2272 5.2273 5.8649 5.8649 6.3586 6.3586 6.5810 6.5822 7.3081 7.3088 7.6498 7.6504 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 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 = 0.3333-0.0000 0.1713 ( 7604 PWs) bands (ev): -21.6358 -21.6358 -21.6270 -21.6270 -21.3337 -21.3337 -21.3314 -21.3314 -13.1081 -13.1080 -13.0962 -13.0960 -13.0026 -13.0024 -12.9490 -12.9489 -8.5790 -8.5785 -8.4863 -8.4854 -8.2441 -8.2431 -8.1886 -8.1879 -6.6054 -6.6039 -6.5915 -6.5906 -6.4068 -6.4058 -6.3809 -6.3793 -6.2898 -6.2891 -6.2370 -6.2366 -5.8810 -5.8806 -5.8766 -5.8764 -4.0057 -4.0055 -3.8817 -3.8814 -3.3779 -3.3767 -3.2192 -3.2183 -2.0620 -2.0618 -1.9501 -1.9497 -1.6729 -1.6724 -1.5847 -1.5844 5.3699 5.3702 5.6819 5.6823 6.5338 6.5341 6.6759 6.6766 7.2108 7.2111 7.3421 7.3422 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 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 = 0.3333 0.1571-0.0000 ( 7598 PWs) bands (ev): -21.6366 -21.6366 -21.6214 -21.6214 -21.3336 -21.3336 -21.3297 -21.3297 -13.1127 -13.1126 -13.0831 -13.0830 -13.0651 -13.0650 -12.9549 -12.9548 -8.5939 -8.5937 -8.4377 -8.4372 -8.2529 -8.2522 -8.1433 -8.1431 -6.6463 -6.6445 -6.5796 -6.5790 -6.4722 -6.4700 -6.3714 -6.3706 -6.2570 -6.2557 -6.2145 -6.2125 -5.9205 -5.9199 -5.9075 -5.9071 -4.0047 -4.0043 -3.7705 -3.7701 -3.4277 -3.4268 -3.1568 -3.1558 -2.0488 -2.0484 -1.8062 -1.8042 -1.7260 -1.7255 -1.5318 -1.5316 5.1874 5.1875 5.7844 5.7846 6.4895 6.4902 6.7345 6.7351 7.0838 7.0852 7.2528 7.2534 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 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 = 0.3333 0.1571 0.1713 ( 7598 PWs) bands (ev): -21.6329 -21.6329 -21.6252 -21.6252 -21.3326 -21.3326 -21.3306 -21.3306 -13.1125 -13.1124 -13.1043 -13.1042 -13.0239 -13.0237 -12.9755 -12.9754 -8.5592 -8.5587 -8.4829 -8.4822 -8.2209 -8.2200 -8.1678 -8.1671 -6.6240 -6.6225 -6.5885 -6.5874 -6.4507 -6.4490 -6.3888 -6.3871 -6.2643 -6.2620 -6.2216 -6.2193 -5.9223 -5.9220 -5.9110 -5.9110 -3.9604 -3.9601 -3.8505 -3.8502 -3.3388 -3.3375 -3.2105 -3.2093 -2.0009 -2.0006 -1.8930 -1.8921 -1.6490 -1.6485 -1.5653 -1.5650 5.3445 5.3447 5.6689 5.6692 6.4443 6.4446 6.7443 6.7445 7.0081 7.0085 7.3272 7.3275 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 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 = 0.3333 0.3143-0.0000 ( 7593 PWs) bands (ev): -21.6288 -21.6288 -21.6200 -21.6200 -21.3308 -21.3308 -21.3285 -21.3285 -13.1125 -13.1125 -13.1059 -13.1057 -13.0972 -13.0971 -13.0198 -13.0197 -8.5399 -8.5396 -8.4602 -8.4597 -8.1788 -8.1779 -8.1053 -8.1050 -6.6864 -6.6853 -6.6482 -6.6472 -6.5103 -6.5088 -6.3271 -6.3262 -6.2543 -6.2533 -6.1575 -6.1554 -5.9995 -5.9986 -5.9869 -5.9861 -3.9042 -3.9035 -3.7763 -3.7759 -3.2890 -3.2882 -3.1653 -3.1642 -1.9026 -1.9022 -1.7511 -1.7495 -1.6053 -1.6047 -1.4908 -1.4905 5.1888 5.1890 5.7024 5.7026 6.3043 6.3048 6.5567 6.5571 6.6681 6.6686 7.0857 7.0864 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 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 = 0.3333 0.3143 0.1713 ( 7596 PWs) bands (ev): -21.6266 -21.6266 -21.6222 -21.6222 -21.3302 -21.3302 -21.3291 -21.3291 -13.1171 -13.1170 -13.1131 -13.1130 -13.0703 -13.0701 -13.0353 -13.0351 -8.5171 -8.5168 -8.4764 -8.4760 -8.1649 -8.1641 -8.1273 -8.1268 -6.6605 -6.6593 -6.6318 -6.6303 -6.5123 -6.5113 -6.4172 -6.4165 -6.2104 -6.2087 -6.1470 -6.1448 -6.0070 -6.0065 -5.9864 -5.9861 -3.8750 -3.8744 -3.8118 -3.8113 -3.2541 -3.2530 -3.1929 -3.1918 -1.8581 -1.8578 -1.7780 -1.7770 -1.5870 -1.5864 -1.5251 -1.5248 5.3528 5.3530 5.6565 5.6569 6.2840 6.2844 6.3967 6.3972 6.7106 6.7111 7.1323 7.1325 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 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 = 0.3333-0.4714 0.0000 ( 7616 PWs) bands (ev): -21.6221 -21.6221 -21.6221 -21.6221 -21.3286 -21.3286 -21.3286 -21.3286 -13.1178 -13.1178 -13.1176 -13.1176 -13.0797 -13.0797 -13.0795 -13.0795 -8.4902 -8.4902 -8.4895 -8.4895 -8.1138 -8.1138 -8.1128 -8.1128 -6.7114 -6.7114 -6.7110 -6.7110 -6.4315 -6.4315 -6.4297 -6.4297 -6.1349 -6.1349 -6.1341 -6.1341 -6.0592 -6.0592 -6.0576 -6.0576 -3.8175 -3.8175 -3.8169 -3.8169 -3.1983 -3.1983 -3.1975 -3.1975 -1.7756 -1.7756 -1.7746 -1.7746 -1.4990 -1.4990 -1.4978 -1.4978 5.4021 5.4021 5.4025 5.4025 6.3079 6.3079 6.3089 6.3089 6.5682 6.5682 6.5695 6.5695 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 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 = 0.3333-0.4714 0.1713 ( 7594 PWs) bands (ev): -21.6221 -21.6221 -21.6221 -21.6221 -21.3287 -21.3287 -21.3287 -21.3287 -13.1090 -13.1090 -13.1088 -13.1088 -13.0886 -13.0886 -13.0885 -13.0885 -8.4842 -8.4842 -8.4838 -8.4838 -8.1194 -8.1194 -8.1188 -8.1188 -6.6830 -6.6830 -6.6825 -6.6825 -6.4809 -6.4809 -6.4798 -6.4798 -6.1098 -6.1098 -6.1087 -6.1087 -6.0643 -6.0643 -6.0630 -6.0630 -3.8183 -3.8183 -3.8177 -3.8177 -3.1971 -3.1971 -3.1964 -3.1964 -1.7494 -1.7494 -1.7487 -1.7487 -1.5250 -1.5250 -1.5242 -1.5242 5.5283 5.5283 5.5286 5.5286 6.0992 6.0992 6.0997 6.0997 6.7934 6.7934 6.7937 6.7937 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 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 0.0000 0.0000 ( 7632 PWs) bands (ev): -21.4873 -21.4873 -21.4873 -21.4873 -21.4800 -21.4800 -21.4800 -21.4800 -13.0629 -13.0629 -13.0628 -13.0628 -13.0095 -13.0095 -13.0095 -13.0095 -8.4756 -8.4756 -8.4755 -8.4755 -8.2903 -8.2903 -8.2901 -8.2901 -6.6172 -6.6172 -6.6151 -6.6151 -6.3929 -6.3929 -6.3906 -6.3906 -6.2585 -6.2585 -6.2580 -6.2580 -5.8769 -5.8769 -5.8761 -5.8761 -3.8176 -3.8176 -3.8169 -3.8169 -3.4687 -3.4687 -3.4686 -3.4686 -1.9653 -1.9653 -1.9644 -1.9644 -1.6664 -1.6664 -1.6662 -1.6662 5.8851 5.8851 5.8852 5.8852 6.6034 6.6034 6.6037 6.6037 7.3818 7.3818 7.3835 7.3835 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 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 0.0000 0.1713 ( 7574 PWs) bands (ev): -21.4855 -21.4855 -21.4855 -21.4855 -21.4818 -21.4818 -21.4818 -21.4818 -13.0539 -13.0539 -13.0539 -13.0539 -13.0186 -13.0186 -13.0185 -13.0185 -8.4637 -8.4637 -8.4636 -8.4636 -8.3033 -8.3033 -8.3032 -8.3032 -6.5983 -6.5983 -6.5971 -6.5971 -6.4075 -6.4075 -6.4061 -6.4061 -6.2617 -6.2617 -6.2614 -6.2614 -5.8761 -5.8761 -5.8757 -5.8757 -3.8170 -3.8170 -3.8166 -3.8166 -3.4711 -3.4711 -3.4710 -3.4710 -1.9578 -1.9578 -1.9572 -1.9572 -1.6703 -1.6703 -1.6701 -1.6701 6.0548 6.0548 6.0553 6.0553 6.4183 6.4183 6.4191 6.4191 7.4003 7.4003 7.4013 7.4013 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 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 0.1571 0.0000 ( 7566 PWs) bands (ev): -21.4854 -21.4854 -21.4854 -21.4854 -21.4784 -21.4784 -21.4784 -21.4784 -13.0767 -13.0767 -13.0767 -13.0767 -13.0258 -13.0258 -13.0257 -13.0257 -8.4554 -8.4554 -8.4549 -8.4549 -8.2751 -8.2751 -8.2748 -8.2748 -6.6192 -6.6192 -6.6174 -6.6174 -6.4173 -6.4173 -6.4149 -6.4149 -6.2578 -6.2578 -6.2557 -6.2557 -5.9078 -5.9078 -5.9070 -5.9070 -3.7514 -3.7514 -3.7506 -3.7506 -3.4723 -3.4723 -3.4717 -3.4717 -1.9088 -1.9088 -1.9078 -1.9078 -1.6387 -1.6387 -1.6384 -1.6384 5.8355 5.8355 5.8356 5.8356 6.6863 6.6863 6.6871 6.6871 7.0796 7.0796 7.0827 7.0827 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 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 0.1571 0.1713 ( 7600 PWs) bands (ev): -21.4837 -21.4837 -21.4837 -21.4837 -21.4802 -21.4802 -21.4802 -21.4802 -13.0675 -13.0675 -13.0675 -13.0675 -13.0352 -13.0352 -13.0352 -13.0352 -8.4376 -8.4376 -8.4371 -8.4371 -8.2946 -8.2946 -8.2943 -8.2943 -6.6013 -6.6013 -6.6001 -6.6001 -6.4441 -6.4441 -6.4421 -6.4421 -6.2373 -6.2373 -6.2351 -6.2351 -5.9190 -5.9190 -5.9186 -5.9186 -3.7502 -3.7502 -3.7498 -3.7498 -3.4736 -3.4736 -3.4730 -3.4730 -1.8958 -1.8958 -1.8951 -1.8951 -1.6493 -1.6493 -1.6491 -1.6491 6.0040 6.0040 6.0044 6.0044 6.4043 6.4043 6.4049 6.4049 7.2784 7.2784 7.2806 7.2806 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 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 0.3143 0.0000 ( 7596 PWs) bands (ev): -21.4818 -21.4818 -21.4818 -21.4818 -21.4754 -21.4754 -21.4754 -21.4754 -13.1043 -13.1043 -13.1043 -13.1043 -13.0581 -13.0581 -13.0581 -13.0581 -8.4045 -8.4045 -8.4040 -8.4040 -8.2514 -8.2514 -8.2510 -8.2510 -6.6726 -6.6726 -6.6714 -6.6714 -6.4314 -6.4314 -6.4295 -6.4295 -6.2221 -6.2221 -6.2201 -6.2201 -5.9870 -5.9870 -5.9862 -5.9862 -3.6256 -3.6256 -3.6247 -3.6247 -3.4837 -3.4837 -3.4829 -3.4829 -1.7866 -1.7866 -1.7859 -1.7859 -1.5743 -1.5743 -1.5742 -1.5742 5.8235 5.8235 5.8239 5.8239 6.5333 6.5333 6.5340 6.5340 6.6812 6.6812 6.6822 6.6822 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 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 0.3143 0.1713 ( 7574 PWs) bands (ev): -21.4802 -21.4802 -21.4802 -21.4802 -21.4770 -21.4770 -21.4770 -21.4770 -13.0941 -13.0941 -13.0941 -13.0941 -13.0685 -13.0685 -13.0685 -13.0685 -8.3775 -8.3775 -8.3769 -8.3769 -8.2792 -8.2792 -8.2788 -8.2788 -6.6320 -6.6320 -6.6309 -6.6309 -6.5043 -6.5043 -6.5027 -6.5027 -6.1736 -6.1736 -6.1716 -6.1716 -6.0041 -6.0041 -6.0035 -6.0035 -3.6218 -3.6218 -3.6214 -3.6214 -3.4859 -3.4859 -3.4852 -3.4852 -1.7572 -1.7572 -1.7565 -1.7565 -1.6034 -1.6034 -1.6032 -1.6032 5.9704 5.9704 5.9710 5.9710 6.3243 6.3243 6.3248 6.3248 6.8798 6.8798 6.8811 6.8811 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 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 =-0.5000-0.4714 0.0000 ( 7588 PWs) bands (ev): -21.4799 -21.4799 -21.4799 -21.4799 -21.4739 -21.4739 -21.4739 -21.4739 -13.1179 -13.1179 -13.1179 -13.1179 -13.0742 -13.0742 -13.0742 -13.0742 -8.3711 -8.3711 -8.3711 -8.3711 -8.2449 -8.2449 -8.2449 -8.2449 -6.7142 -6.7142 -6.7142 -6.7142 -6.4390 -6.4390 -6.4390 -6.4390 -6.1298 -6.1298 -6.1298 -6.1298 -6.0835 -6.0835 -6.0835 -6.0835 -3.5564 -3.5564 -3.5564 -3.5564 -3.4996 -3.4996 -3.4996 -3.4996 -1.7204 -1.7204 -1.7204 -1.7204 -1.5371 -1.5371 -1.5371 -1.5371 5.9178 5.9178 5.9178 5.9178 6.2315 6.2315 6.2315 6.2315 6.4977 6.4977 6.4977 6.4977 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 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 =-0.5000-0.4714 0.1713 ( 7556 PWs) bands (ev): -21.4784 -21.4784 -21.4784 -21.4784 -21.4754 -21.4754 -21.4754 -21.4754 -13.1071 -13.1071 -13.1071 -13.1071 -13.0853 -13.0853 -13.0853 -13.0853 -8.3394 -8.3394 -8.3394 -8.3394 -8.2763 -8.2763 -8.2762 -8.2762 -6.6603 -6.6603 -6.6601 -6.6601 -6.5281 -6.5281 -6.5279 -6.5279 -6.0987 -6.0987 -6.0987 -6.0987 -6.0811 -6.0811 -6.0809 -6.0809 -3.5418 -3.5418 -3.5417 -3.5417 -3.5134 -3.5134 -3.5133 -3.5133 -1.6748 -1.6748 -1.6748 -1.6748 -1.5832 -1.5832 -1.5832 -1.5832 6.0230 6.0230 6.0230 6.0230 6.2237 6.2237 6.2239 6.2239 6.6110 6.6110 6.6112 6.6112 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 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 0.5097 ev ! total energy = -197.81619316 Ry Harris-Foulkes estimate = -197.81619316 Ry estimated scf accuracy < 6.8E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -162.95800286 Ry hartree contribution = 99.94468195 Ry xc contribution = -61.58742321 Ry ewald contribution = -73.21544904 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file H4CO.save init_run : 7.43s CPU 3.95s WALL ( 1 calls) electrons : 218.40s CPU 119.27s WALL ( 1 calls) Called by init_run: wfcinit : 6.66s CPU 3.49s WALL ( 1 calls) potinit : 0.30s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 191.12s CPU 104.62s WALL ( 12 calls) sum_band : 26.11s CPU 13.99s WALL ( 12 calls) v_of_rho : 0.17s CPU 0.10s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.17s CPU 0.09s WALL ( 13 calls) newd : 0.60s CPU 0.31s WALL ( 13 calls) mix_rho : 0.18s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.52s CPU 0.30s WALL ( 800 calls) cegterg : 188.25s CPU 103.09s WALL ( 384 calls) Called by sum_band: sum_band:bec : 1.01s CPU 0.51s WALL ( 384 calls) addusdens : 0.44s CPU 0.29s WALL ( 12 calls) Called by *egterg: h_psi : 122.83s CPU 67.36s WALL ( 1647 calls) s_psi : 5.68s CPU 2.98s WALL ( 1647 calls) g_psi : 0.25s CPU 0.14s WALL ( 1231 calls) cdiaghg : 40.02s CPU 22.23s WALL ( 1615 calls) cegterg:over : 9.45s CPU 4.92s WALL ( 1231 calls) cegterg:upda : 7.44s CPU 3.95s WALL ( 1231 calls) cegterg:last : 1.88s CPU 1.14s WALL ( 384 calls) cdiaghg:chol : 2.28s CPU 1.27s WALL ( 1615 calls) cdiaghg:inve : 1.46s CPU 0.81s WALL ( 1615 calls) cdiaghg:para : 2.43s CPU 1.42s WALL ( 3230 calls) Called by h_psi: h_psi:vloc : 108.84s CPU 59.89s WALL ( 1647 calls) h_psi:vnl : 13.55s CPU 7.21s WALL ( 1647 calls) add_vuspsi : 6.41s CPU 3.38s WALL ( 1647 calls) General routines calbec : 9.58s CPU 5.11s WALL ( 2031 calls) fft : 0.48s CPU 0.26s WALL ( 387 calls) ffts : 0.07s CPU 0.04s WALL ( 100 calls) fftw : 122.06s CPU 66.78s WALL ( 368368 calls) interpolate : 0.17s CPU 0.09s WALL ( 100 calls) Parallel routines fft_scatter : 50.23s CPU 27.26s WALL ( 368855 calls) PWSCF : 3m49.62s CPU 2m 8.46s WALL This run was terminated on: 0:30:28 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=