Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:40:57 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 45 26 7 3034 1317 203 Max 46 27 8 3047 1339 211 Sum 1651 945 281 109557 47749 7495 bravais-lattice index = 14 lattice parameter (alat) = 8.8420 a.u. unit-cell volume = 1097.1181 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 52.00 number of Kohn-Sham states= 62 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)= 8.842028 celldm(2)= 0.815131 celldm(3)= 1.947425 celldm(4)= 0.020419 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 0.815131 0.000000 ) a(3) = ( 0.000000 0.039764 1.947019 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.226796 -0.025055 ) b(3) = ( 0.000000 0.000000 0.513606 ) 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 PseudoPot. # 4 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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) N 5.00 14.00670 N( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.0198822 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9735093 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E s 2 inv. 180 deg rotation - cart. axis [1,0,0] -s -2 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0079365 k( 2) = ( 0.0000000 0.0000000 0.1712019), wk = 0.0158730 k( 3) = ( 0.0000000 0.1752566 -0.0035793), wk = 0.0158730 k( 4) = ( 0.0000000 0.1752566 0.1676226), wk = 0.0158730 k( 5) = ( 0.0000000 0.1752566 -0.1747812), wk = 0.0158730 k( 6) = ( 0.0000000 0.3505131 -0.0071586), wk = 0.0158730 k( 7) = ( 0.0000000 0.3505131 0.1640433), wk = 0.0158730 k( 8) = ( 0.0000000 0.3505131 -0.1783605), wk = 0.0158730 k( 9) = ( 0.0000000 0.5257697 -0.0107379), wk = 0.0158730 k( 10) = ( 0.0000000 0.5257697 0.1604640), wk = 0.0158730 k( 11) = ( 0.0000000 0.5257697 -0.1819398), wk = 0.0158730 k( 12) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0158730 k( 13) = ( 0.1666667 -0.0000000 0.1712019), wk = 0.0317460 k( 14) = ( 0.1666667 0.1752566 -0.0035793), wk = 0.0317460 k( 15) = ( 0.1666667 0.1752566 0.1676226), wk = 0.0317460 k( 16) = ( 0.1666667 0.1752566 -0.1747812), wk = 0.0317460 k( 17) = ( 0.1666667 0.3505131 -0.0071586), wk = 0.0317460 k( 18) = ( 0.1666667 0.3505131 0.1640433), wk = 0.0317460 k( 19) = ( 0.1666667 0.3505131 -0.1783605), wk = 0.0317460 k( 20) = ( 0.1666667 0.5257697 -0.0107379), wk = 0.0317460 k( 21) = ( 0.1666667 0.5257697 0.1604640), wk = 0.0317460 k( 22) = ( 0.1666667 0.5257697 -0.1819398), wk = 0.0317460 k( 23) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0158730 k( 24) = ( 0.3333333 -0.0000000 0.1712019), wk = 0.0317460 k( 25) = ( 0.3333333 0.1752566 -0.0035793), wk = 0.0317460 k( 26) = ( 0.3333333 0.1752566 0.1676226), wk = 0.0317460 k( 27) = ( 0.3333333 0.1752566 -0.1747812), wk = 0.0317460 k( 28) = ( 0.3333333 0.3505131 -0.0071586), wk = 0.0317460 k( 29) = ( 0.3333333 0.3505131 0.1640433), wk = 0.0317460 k( 30) = ( 0.3333333 0.3505131 -0.1783605), wk = 0.0317460 k( 31) = ( 0.3333333 0.5257697 -0.0107379), wk = 0.0317460 k( 32) = ( 0.3333333 0.5257697 0.1604640), wk = 0.0317460 k( 33) = ( 0.3333333 0.5257697 -0.1819398), wk = 0.0317460 k( 34) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0079365 k( 35) = ( -0.5000000 0.0000000 0.1712019), wk = 0.0158730 k( 36) = ( -0.5000000 0.1752566 -0.0035793), wk = 0.0158730 k( 37) = ( -0.5000000 0.1752566 0.1676226), wk = 0.0158730 k( 38) = ( -0.5000000 0.1752566 -0.1747812), wk = 0.0158730 k( 39) = ( -0.5000000 0.3505131 -0.0071586), wk = 0.0158730 k( 40) = ( -0.5000000 0.3505131 0.1640433), wk = 0.0158730 k( 41) = ( -0.5000000 0.3505131 -0.1783605), wk = 0.0158730 k( 42) = ( -0.5000000 0.5257697 -0.0107379), wk = 0.0158730 k( 43) = ( -0.5000000 0.5257697 0.1604640), wk = 0.0158730 k( 44) = ( -0.5000000 0.5257697 -0.1819398), wk = 0.0158730 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0079365 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0158730 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0158730 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0158730 k( 5) = ( 0.0000000 0.1428571 -0.3333333), wk = 0.0158730 k( 6) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0158730 k( 7) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0158730 k( 8) = ( 0.0000000 0.2857143 -0.3333333), wk = 0.0158730 k( 9) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0158730 k( 10) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0158730 k( 11) = ( 0.0000000 0.4285714 -0.3333333), wk = 0.0158730 k( 12) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0158730 k( 13) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0317460 k( 14) = ( 0.1666667 0.1428571 -0.0000000), wk = 0.0317460 k( 15) = ( 0.1666667 0.1428571 0.3333333), wk = 0.0317460 k( 16) = ( 0.1666667 0.1428571 -0.3333333), wk = 0.0317460 k( 17) = ( 0.1666667 0.2857143 0.0000000), wk = 0.0317460 k( 18) = ( 0.1666667 0.2857143 0.3333333), wk = 0.0317460 k( 19) = ( 0.1666667 0.2857143 -0.3333333), wk = 0.0317460 k( 20) = ( 0.1666667 0.4285714 0.0000000), wk = 0.0317460 k( 21) = ( 0.1666667 0.4285714 0.3333333), wk = 0.0317460 k( 22) = ( 0.1666667 0.4285714 -0.3333333), wk = 0.0317460 k( 23) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0158730 k( 24) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0317460 k( 25) = ( 0.3333333 0.1428571 -0.0000000), wk = 0.0317460 k( 26) = ( 0.3333333 0.1428571 0.3333333), wk = 0.0317460 k( 27) = ( 0.3333333 0.1428571 -0.3333333), wk = 0.0317460 k( 28) = ( 0.3333333 0.2857143 -0.0000000), wk = 0.0317460 k( 29) = ( 0.3333333 0.2857143 0.3333333), wk = 0.0317460 k( 30) = ( 0.3333333 0.2857143 -0.3333333), wk = 0.0317460 k( 31) = ( 0.3333333 0.4285714 0.0000000), wk = 0.0317460 k( 32) = ( 0.3333333 0.4285714 0.3333333), wk = 0.0317460 k( 33) = ( 0.3333333 0.4285714 -0.3333333), wk = 0.0317460 k( 34) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0079365 k( 35) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0158730 k( 36) = ( -0.5000000 0.1428571 -0.0000000), wk = 0.0158730 k( 37) = ( -0.5000000 0.1428571 0.3333333), wk = 0.0158730 k( 38) = ( -0.5000000 0.1428571 -0.3333333), wk = 0.0158730 k( 39) = ( -0.5000000 0.2857143 -0.0000000), wk = 0.0158730 k( 40) = ( -0.5000000 0.2857143 0.3333333), wk = 0.0158730 k( 41) = ( -0.5000000 0.2857143 -0.3333333), wk = 0.0158730 k( 42) = ( -0.5000000 0.4285714 -0.0000000), wk = 0.0158730 k( 43) = ( -0.5000000 0.4285714 0.3333333), wk = 0.0158730 k( 44) = ( -0.5000000 0.4285714 -0.3333333), wk = 0.0158730 Dense grid: 109557 G-vectors FFT dimensions: ( 54, 45, 100) Smooth grid: 47749 G-vectors FFT dimensions: ( 40, 32, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 352, 62) NL pseudopotentials 0.35 Mb ( 176, 132) Each V/rho on FFT grid 0.11 Mb ( 7290) Each G-vector array 0.02 Mb ( 3042) G-vector shells 0.02 Mb ( 2695) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.33 Mb ( 352, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.25 Mb ( 132, 2, 62) Arrays for rho mixing 0.89 Mb ( 7290, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 51.99980, renormalised to 52.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 4.8 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 = 4.4 total cpu time spent up to now is 15.6 secs total energy = -206.14426763 Ry Harris-Foulkes estimate = -207.90409610 Ry estimated scf accuracy < 2.70472028 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-03, avg # of iterations = 3.0 total cpu time spent up to now is 24.8 secs total energy = -206.70681568 Ry Harris-Foulkes estimate = -207.31312712 Ry estimated scf accuracy < 1.08768231 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-03, avg # of iterations = 4.0 total cpu time spent up to now is 33.1 secs total energy = -206.94994516 Ry Harris-Foulkes estimate = -206.98190422 Ry estimated scf accuracy < 0.06304955 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-04, avg # of iterations = 4.9 total cpu time spent up to now is 44.4 secs total energy = -206.98486734 Ry Harris-Foulkes estimate = -206.98745710 Ry estimated scf accuracy < 0.00575856 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-05, avg # of iterations = 4.2 total cpu time spent up to now is 53.0 secs total energy = -206.98578681 Ry Harris-Foulkes estimate = -206.98584922 Ry estimated scf accuracy < 0.00017131 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-07, avg # of iterations = 4.4 total cpu time spent up to now is 64.4 secs total energy = -206.98585870 Ry Harris-Foulkes estimate = -206.98587263 Ry estimated scf accuracy < 0.00003102 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-08, avg # of iterations = 3.1 total cpu time spent up to now is 72.6 secs total energy = -206.98586282 Ry Harris-Foulkes estimate = -206.98587193 Ry estimated scf accuracy < 0.00002337 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-08, avg # of iterations = 1.0 total cpu time spent up to now is 77.9 secs total energy = -206.98586450 Ry Harris-Foulkes estimate = -206.98586544 Ry estimated scf accuracy < 0.00000206 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-09, avg # of iterations = 4.0 total cpu time spent up to now is 88.1 secs total energy = -206.98586673 Ry Harris-Foulkes estimate = -206.98586740 Ry estimated scf accuracy < 0.00000265 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-09, avg # of iterations = 1.0 total cpu time spent up to now is 93.5 secs total energy = -206.98586657 Ry Harris-Foulkes estimate = -206.98586683 Ry estimated scf accuracy < 0.00000088 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-09, avg # of iterations = 2.0 total cpu time spent up to now is 100.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5961 PWs) bands (ev): -21.0375 -21.0375 -20.9313 -20.9313 -20.1868 -20.1868 -20.0644 -20.0644 -18.4503 -18.4503 -18.4407 -18.4407 -9.4103 -9.4103 -9.3622 -9.3622 -9.2405 -9.2405 -9.1119 -9.1119 -8.9108 -8.9108 -8.8496 -8.8496 -8.7185 -8.7185 -8.7004 -8.7004 -5.8312 -5.8312 -5.5146 -5.5146 -4.7441 -4.7441 -4.6880 -4.6880 -4.2760 -4.2760 -4.2252 -4.2252 -1.0473 -1.0473 -0.9813 -0.9813 -0.7596 -0.7596 -0.6046 -0.6046 -0.4154 -0.4154 -0.3152 -0.3152 5.5273 5.5273 5.5875 5.5875 5.5941 5.5941 6.5716 6.5716 7.3668 7.3668 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 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 0.1712 ( 5982 PWs) bands (ev): -21.0136 -21.0136 -20.9609 -20.9609 -20.1532 -20.1532 -20.0924 -20.0924 -18.4480 -18.4480 -18.4432 -18.4432 -9.3857 -9.3852 -9.3631 -9.3628 -9.2232 -9.2224 -9.1578 -9.1572 -8.8990 -8.8987 -8.8684 -8.8682 -8.7120 -8.7120 -8.7033 -8.7033 -5.7500 -5.7499 -5.5920 -5.5918 -4.7304 -4.7298 -4.7025 -4.7019 -4.2623 -4.2618 -4.2370 -4.2366 -1.0299 -1.0295 -0.9966 -0.9963 -0.7020 -0.7008 -0.6100 -0.6081 -0.4312 -0.4298 -0.3662 -0.3654 5.5510 5.5510 5.5772 5.5772 5.7601 5.7602 6.1975 6.1977 7.9131 7.9134 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1753-0.0036 ( 5970 PWs) bands (ev): -21.0090 -21.0090 -20.9177 -20.9177 -20.1808 -20.1808 -20.0867 -20.0867 -18.4441 -18.4441 -18.4402 -18.4402 -9.4211 -9.4197 -9.3442 -9.3436 -9.2304 -9.2299 -9.1364 -9.1362 -8.9529 -8.9498 -8.9104 -8.9085 -8.6936 -8.6914 -8.6859 -8.6842 -5.8093 -5.8093 -5.5391 -5.5388 -4.7533 -4.7531 -4.6942 -4.6922 -4.3714 -4.3703 -4.3475 -4.3472 -1.0725 -1.0723 -1.0047 -1.0030 -0.7077 -0.7061 -0.6193 -0.6183 -0.4266 -0.4246 -0.3296 -0.3292 5.4711 5.4726 5.5429 5.5431 5.7993 5.7995 6.8082 6.8101 7.6027 7.6030 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1753 0.1676 ( 5967 PWs) bands (ev): -20.9988 -20.9988 -20.9296 -20.9296 -20.1793 -20.1793 -20.0858 -20.0858 -18.4555 -18.4555 -18.4293 -18.4293 -9.4217 -9.4200 -9.3332 -9.3329 -9.2279 -9.2267 -9.1342 -9.1335 -8.9512 -8.9490 -8.9296 -8.9271 -8.7043 -8.7027 -8.6781 -8.6758 -5.7753 -5.7752 -5.5669 -5.5668 -4.7271 -4.7257 -4.7190 -4.7183 -4.3682 -4.3681 -4.3529 -4.3523 -1.0659 -1.0655 -1.0091 -1.0073 -0.6990 -0.6965 -0.5555 -0.5547 -0.4540 -0.4535 -0.3845 -0.3833 5.4980 5.4991 5.5002 5.5007 6.0255 6.0261 6.3648 6.3664 8.2238 8.2242 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1753-0.1748 ( 5973 PWs) bands (ev): -20.9768 -20.9768 -20.9551 -20.9551 -20.1311 -20.1311 -20.1308 -20.1308 -18.4573 -18.4573 -18.4272 -18.4272 -9.3775 -9.3763 -9.3638 -9.3633 -9.1990 -9.1982 -9.1916 -9.1908 -8.9659 -8.9626 -8.9074 -8.9050 -8.7049 -8.7028 -8.6721 -8.6699 -5.7018 -5.7018 -5.6403 -5.6400 -4.7508 -4.7507 -4.6996 -4.6974 -4.3626 -4.3612 -4.3541 -4.3534 -1.0439 -1.0432 -1.0323 -1.0321 -0.6473 -0.6448 -0.6231 -0.6228 -0.4406 -0.4383 -0.3807 -0.3806 5.4725 5.4735 5.5335 5.5346 5.9527 5.9540 6.5092 6.5105 8.0331 8.0338 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3505-0.0072 ( 5983 PWs) bands (ev): -20.9385 -20.9385 -20.8865 -20.8864 -20.1673 -20.1673 -20.1430 -20.1430 -18.4519 -18.4519 -18.4171 -18.4171 -9.4579 -9.4560 -9.3555 -9.3548 -9.2173 -9.2159 -9.1671 -9.1666 -9.0104 -9.0081 -8.9539 -8.9524 -8.6819 -8.6798 -8.6706 -8.6691 -5.7554 -5.7554 -5.5950 -5.5947 -4.8145 -4.8141 -4.7123 -4.7081 -4.5679 -4.5676 -4.5603 -4.5569 -1.1442 -1.1442 -1.0694 -1.0681 -0.6373 -0.6356 -0.5952 -0.5938 -0.4652 -0.4625 -0.3574 -0.3567 5.2608 5.2621 5.5120 5.5122 6.3742 6.3746 7.3682 7.3699 8.1979 8.1986 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3505 0.1640 ( 5974 PWs) bands (ev): -20.9418 -20.9417 -20.8818 -20.8818 -20.1932 -20.1932 -20.1183 -20.1183 -18.4436 -18.4436 -18.4255 -18.4255 -9.4717 -9.4694 -9.3308 -9.3307 -9.2149 -9.2130 -9.1597 -9.1596 -9.0109 -9.0104 -8.9774 -8.9751 -8.6857 -8.6848 -8.6654 -8.6630 -5.7623 -5.7623 -5.5848 -5.5845 -4.7675 -4.7650 -4.7408 -4.7390 -4.5786 -4.5779 -4.5673 -4.5656 -1.1352 -1.1348 -1.0784 -1.0767 -0.6119 -0.6095 -0.5596 -0.5577 -0.4678 -0.4646 -0.4231 -0.4219 5.3156 5.3171 5.4347 5.4352 6.6078 6.6081 6.9360 6.9375 8.7415 8.7426 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3505-0.1784 ( 5979 PWs) bands (ev): -20.9169 -20.9169 -20.9092 -20.9092 -20.1794 -20.1794 -20.1290 -20.1290 -18.4613 -18.4613 -18.4084 -18.4084 -9.4217 -9.4200 -9.3829 -9.3822 -9.1894 -9.1890 -9.1865 -9.1856 -9.0387 -9.0369 -8.9529 -8.9504 -8.6892 -8.6879 -8.6578 -8.6555 -5.6792 -5.6790 -5.6613 -5.6610 -4.8063 -4.8062 -4.7285 -4.7242 -4.5717 -4.5708 -4.5540 -4.5503 -1.1158 -1.1148 -1.0973 -1.0972 -0.6234 -0.6210 -0.5452 -0.5449 -0.4859 -0.4837 -0.4064 -0.4054 5.3168 5.3172 5.4426 5.4436 6.5207 6.5219 7.0904 7.0915 8.5560 8.5566 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5258-0.0107 ( 5962 PWs) bands (ev): -20.8730 -20.8730 -20.8608 -20.8608 -20.1971 -20.1970 -20.1566 -20.1566 -18.4585 -18.4585 -18.3985 -18.3985 -9.5024 -9.5016 -9.4311 -9.4309 -9.2181 -9.2172 -9.1238 -9.1238 -9.0224 -9.0219 -8.9629 -8.9622 -8.6809 -8.6802 -8.6751 -8.6743 -5.6999 -5.6998 -5.6417 -5.6416 -4.9621 -4.9618 -4.7534 -4.7504 -4.6655 -4.6629 -4.6427 -4.6425 -1.2116 -1.2115 -1.1282 -1.1278 -0.6326 -0.6315 -0.5232 -0.5231 -0.5136 -0.5116 -0.3681 -0.3677 5.1142 5.1147 5.4630 5.4631 7.0144 7.0146 7.9686 7.9692 8.7826 8.7827 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5258 0.1605 ( 5987 PWs) bands (ev): -20.8784 -20.8783 -20.8551 -20.8551 -20.1823 -20.1823 -20.1724 -20.1724 -18.4351 -18.4351 -18.4211 -18.4211 -9.5005 -9.4987 -9.4250 -9.4241 -9.2028 -9.2007 -9.1474 -9.1465 -9.0015 -9.0005 -8.9958 -8.9953 -8.6796 -8.6793 -8.6684 -8.6669 -5.7123 -5.7122 -5.6357 -5.6355 -4.8940 -4.8926 -4.8019 -4.8016 -4.6694 -4.6685 -4.6486 -4.6472 -1.1936 -1.1931 -1.1449 -1.1439 -0.5774 -0.5749 -0.5349 -0.5348 -0.4950 -0.4912 -0.4399 -0.4395 5.1890 5.1901 5.3644 5.3652 7.2576 7.2581 7.6515 7.6527 8.7543 8.7552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5258-0.1819 ( 5978 PWs) bands (ev): -20.8723 -20.8722 -20.8612 -20.8612 -20.2023 -20.2023 -20.1520 -20.1520 -18.4514 -18.4514 -18.4054 -18.4054 -9.4650 -9.4636 -9.4601 -9.4593 -9.1958 -9.1949 -9.1545 -9.1531 -9.0251 -9.0251 -8.9746 -8.9731 -8.6766 -8.6765 -8.6695 -8.6680 -5.6794 -5.6793 -5.6614 -5.6611 -4.9166 -4.9163 -4.8011 -4.7979 -4.6529 -4.6518 -4.6516 -4.6489 -1.1865 -1.1857 -1.1516 -1.1512 -0.5771 -0.5769 -0.5277 -0.5272 -0.5214 -0.5212 -0.4190 -0.4172 5.1944 5.1948 5.3624 5.3633 7.1951 7.1962 7.7264 7.7266 8.7780 8.7787 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 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 ( 5985 PWs) bands (ev): -21.0136 -21.0136 -20.9169 -20.9169 -20.1988 -20.1988 -20.0892 -20.0891 -18.4563 -18.4563 -18.4409 -18.4409 -9.4999 -9.4984 -9.3973 -9.3952 -9.2332 -9.2317 -9.1185 -9.1159 -8.9078 -8.9057 -8.8034 -8.8016 -8.7141 -8.7136 -8.7013 -8.6998 -5.7794 -5.7791 -5.4949 -5.4948 -4.7236 -4.7228 -4.6779 -4.6763 -4.2796 -4.2791 -4.2371 -4.2368 -1.0430 -1.0407 -0.9910 -0.9908 -0.8183 -0.8082 -0.4766 -0.4696 -0.4040 -0.3986 -0.3489 -0.3382 5.5467 5.5473 5.5773 5.5796 5.7127 5.7148 6.6978 6.6991 7.4695 7.4699 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 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 0.1712 ( 5975 PWs) bands (ev): -20.9917 -20.9917 -20.9436 -20.9436 -20.1688 -20.1688 -20.1143 -20.1143 -18.4524 -18.4524 -18.4447 -18.4447 -9.4706 -9.4699 -9.4158 -9.4146 -9.2179 -9.2170 -9.1583 -9.1566 -8.8758 -8.8739 -8.8259 -8.8242 -8.7099 -8.7090 -8.7038 -8.7025 -5.7084 -5.7081 -5.5664 -5.5662 -4.7113 -4.7104 -4.6885 -4.6871 -4.2677 -4.2671 -4.2465 -4.2460 -1.0300 -1.0284 -1.0036 -1.0027 -0.7360 -0.7264 -0.5563 -0.5499 -0.4074 -0.3988 -0.3575 -0.3481 5.5565 5.5571 5.5752 5.5762 5.8863 5.8872 6.3273 6.3283 7.9694 7.9697 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1753-0.0036 ( 5967 PWs) bands (ev): -20.9881 -20.9881 -20.9045 -20.9045 -20.1919 -20.1919 -20.1044 -20.1044 -18.4550 -18.4550 -18.4378 -18.4378 -9.4974 -9.4959 -9.3825 -9.3804 -9.2262 -9.2253 -9.1426 -9.1408 -8.9543 -8.9516 -8.8841 -8.8809 -8.7058 -8.7020 -8.6616 -8.6573 -5.7592 -5.7589 -5.5204 -5.5202 -4.7334 -4.7325 -4.6734 -4.6718 -4.3768 -4.3766 -4.3525 -4.3514 -1.0637 -1.0622 -1.0074 -1.0055 -0.7660 -0.7558 -0.5028 -0.4969 -0.4145 -0.4121 -0.3427 -0.3348 5.4168 5.4181 5.5441 5.5448 5.9783 5.9793 6.9015 6.9031 7.7099 7.7104 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1753 0.1676 ( 5958 PWs) bands (ev): -20.9791 -20.9791 -20.9151 -20.9151 -20.1906 -20.1906 -20.1040 -20.1039 -18.4601 -18.4601 -18.4330 -18.4330 -9.4844 -9.4828 -9.3900 -9.3885 -9.2309 -9.2296 -9.1383 -9.1359 -8.9561 -8.9530 -8.8891 -8.8860 -8.7082 -8.7045 -8.6611 -8.6569 -5.7348 -5.7347 -5.5394 -5.5391 -4.7166 -4.7148 -4.6904 -4.6896 -4.3731 -4.3721 -4.3581 -4.3568 -1.0614 -1.0601 -1.0103 -1.0086 -0.7278 -0.7181 -0.5000 -0.4939 -0.4205 -0.4115 -0.3871 -0.3781 5.4410 5.4418 5.5210 5.5221 6.1823 6.1833 6.4757 6.4771 8.2848 8.2852 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1753-0.1748 ( 5979 PWs) bands (ev): -20.9603 -20.9603 -20.9367 -20.9367 -20.1580 -20.1580 -20.1338 -20.1338 -18.4612 -18.4612 -18.4317 -18.4317 -9.4742 -9.4727 -9.3939 -9.3934 -9.2087 -9.2076 -9.1785 -9.1781 -8.9429 -8.9397 -8.8953 -8.8915 -8.7097 -8.7063 -8.6543 -8.6501 -5.6633 -5.6627 -5.6154 -5.6150 -4.7305 -4.7298 -4.6758 -4.6742 -4.3722 -4.3718 -4.3551 -4.3540 -1.0484 -1.0465 -1.0219 -1.0216 -0.6697 -0.6602 -0.5867 -0.5808 -0.4296 -0.4218 -0.3506 -0.3410 5.4502 5.4515 5.5211 5.5221 6.0965 6.0977 6.6385 6.6396 8.0730 8.0736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3505-0.0072 ( 5958 PWs) bands (ev): -20.9262 -20.9262 -20.8766 -20.8766 -20.1794 -20.1793 -20.1407 -20.1407 -18.4588 -18.4588 -18.4240 -18.4240 -9.5042 -9.5024 -9.3864 -9.3841 -9.2312 -9.2292 -9.1775 -9.1767 -9.0170 -9.0145 -8.9624 -8.9596 -8.6955 -8.6920 -8.6444 -8.6404 -5.7119 -5.7114 -5.5766 -5.5760 -4.7750 -4.7743 -4.6834 -4.6800 -4.5861 -4.5849 -4.5502 -4.5464 -1.1286 -1.1276 -1.0595 -1.0579 -0.6541 -0.6439 -0.5320 -0.5265 -0.4538 -0.4517 -0.3409 -0.3346 5.2011 5.2022 5.4756 5.4763 6.5603 6.5612 7.4317 7.4329 8.2956 8.2962 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3505 0.1640 ( 5972 PWs) bands (ev): -20.9289 -20.9289 -20.8727 -20.8727 -20.1973 -20.1973 -20.1239 -20.1239 -18.4532 -18.4532 -18.4297 -18.4297 -9.5075 -9.5054 -9.3726 -9.3710 -9.2271 -9.2253 -9.1784 -9.1777 -9.0213 -9.0197 -8.9759 -8.9727 -8.6972 -8.6940 -8.6409 -8.6370 -5.7224 -5.7222 -5.5581 -5.5578 -4.7455 -4.7426 -4.6991 -4.6981 -4.5841 -4.5823 -4.5701 -4.5667 -1.1222 -1.1215 -1.0689 -1.0673 -0.6401 -0.6296 -0.4955 -0.4937 -0.4313 -0.4289 -0.4151 -0.4061 5.2467 5.2476 5.4109 5.4121 6.7810 6.7822 7.0342 7.0354 8.7860 8.7869 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3505-0.1784 ( 5969 PWs) bands (ev): -20.9116 -20.9116 -20.8921 -20.8921 -20.1867 -20.1867 -20.1320 -20.1320 -18.4661 -18.4661 -18.4172 -18.4172 -9.4888 -9.4870 -9.3912 -9.3897 -9.2324 -9.2311 -9.1718 -9.1715 -9.0413 -9.0390 -8.9616 -8.9582 -8.6969 -8.6939 -8.6369 -8.6330 -5.6636 -5.6635 -5.6171 -5.6170 -4.7667 -4.7660 -4.6946 -4.6911 -4.5839 -4.5826 -4.5532 -4.5498 -1.1088 -1.1074 -1.0802 -1.0792 -0.5988 -0.5905 -0.5500 -0.5426 -0.4710 -0.4637 -0.3694 -0.3601 5.2714 5.2723 5.3978 5.3987 6.6639 6.6648 7.2285 7.2295 8.5709 8.5717 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5258-0.0107 ( 5968 PWs) bands (ev): -20.8690 -20.8690 -20.8551 -20.8551 -20.1919 -20.1919 -20.1534 -20.1534 -18.4638 -18.4638 -18.4111 -18.4111 -9.5337 -9.5328 -9.4364 -9.4348 -9.2475 -9.2454 -9.1557 -9.1542 -9.0442 -9.0430 -8.9793 -8.9782 -8.6875 -8.6866 -8.6566 -8.6546 -5.6726 -5.6715 -5.6168 -5.6156 -4.8993 -4.8986 -4.7399 -4.7364 -4.6754 -4.6729 -4.6233 -4.6197 -1.1919 -1.1909 -1.1088 -1.1079 -0.5924 -0.5888 -0.5163 -0.5143 -0.4940 -0.4924 -0.3433 -0.3371 5.0489 5.0498 5.4013 5.4020 7.2168 7.2173 8.0560 8.0566 8.7233 8.7239 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5258 0.1605 ( 5978 PWs) bands (ev): -20.8729 -20.8729 -20.8509 -20.8509 -20.1817 -20.1817 -20.1644 -20.1644 -18.4443 -18.4443 -18.4300 -18.4300 -9.5190 -9.5175 -9.4452 -9.4446 -9.2241 -9.2216 -9.1810 -9.1796 -9.0276 -9.0262 -9.0102 -9.0076 -8.6845 -8.6840 -8.6534 -8.6512 -5.6758 -5.6757 -5.6093 -5.6090 -4.8488 -4.8473 -4.7738 -4.7720 -4.6685 -4.6672 -4.6446 -4.6424 -1.1753 -1.1748 -1.1278 -1.1271 -0.5623 -0.5523 -0.5077 -0.5061 -0.4785 -0.4724 -0.4047 -0.3987 5.1183 5.1193 5.3065 5.3075 7.4546 7.4556 7.7773 7.7782 8.6809 8.6814 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5258-0.1819 ( 5985 PWs) bands (ev): -20.8685 -20.8685 -20.8553 -20.8553 -20.1961 -20.1961 -20.1497 -20.1497 -18.4577 -18.4577 -18.4170 -18.4170 -9.5116 -9.5106 -9.4502 -9.4492 -9.2320 -9.2301 -9.1743 -9.1728 -9.0448 -9.0434 -8.9958 -8.9938 -8.6801 -8.6790 -8.6559 -8.6537 -5.6614 -5.6613 -5.6210 -5.6207 -4.8623 -4.8616 -4.7745 -4.7714 -4.6664 -4.6653 -4.6355 -4.6328 -1.1698 -1.1690 -1.1326 -1.1321 -0.5492 -0.5430 -0.5234 -0.5163 -0.4924 -0.4860 -0.3914 -0.3834 5.1327 5.1337 5.2965 5.2975 7.3645 7.3653 7.8932 7.8937 8.7202 8.7205 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 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 ( 5961 PWs) bands (ev): -20.9567 -20.9566 -20.8917 -20.8917 -20.2181 -20.2181 -20.1488 -20.1487 -18.4660 -18.4660 -18.4429 -18.4429 -9.6204 -9.6197 -9.4894 -9.4888 -9.2264 -9.2227 -9.1460 -9.1422 -8.8452 -8.8425 -8.7823 -8.7793 -8.7014 -8.7013 -8.6868 -8.6847 -5.6881 -5.6878 -5.4591 -5.4590 -4.6776 -4.6766 -4.6519 -4.6500 -4.2870 -4.2863 -4.2628 -4.2626 -1.0484 -1.0446 -1.0078 -1.0074 -0.7734 -0.7624 -0.4749 -0.4699 -0.3463 -0.3446 -0.3018 -0.2928 5.5476 5.5483 5.5968 5.5977 6.0906 6.0914 6.9197 6.9210 7.8266 7.8274 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 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 0.1712 ( 5939 PWs) bands (ev): -20.9415 -20.9414 -20.9091 -20.9091 -20.1997 -20.1997 -20.1651 -20.1651 -18.4601 -18.4601 -18.4485 -18.4485 -9.5940 -9.5933 -9.5289 -9.5281 -9.2021 -9.2006 -9.1579 -9.1562 -8.8272 -8.8254 -8.7949 -8.7930 -8.6989 -8.6982 -8.6916 -8.6900 -5.6346 -5.6344 -5.5204 -5.5204 -4.6682 -4.6674 -4.6550 -4.6537 -4.2793 -4.2788 -4.2671 -4.2668 -1.0418 -1.0391 -1.0230 -1.0213 -0.6929 -0.6830 -0.5342 -0.5293 -0.3542 -0.3467 -0.3157 -0.3063 5.5602 5.5609 5.5844 5.5853 6.2520 6.2530 6.6446 6.6458 7.7955 7.7955 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1753-0.0036 ( 5953 PWs) bands (ev): -20.9387 -20.9387 -20.8823 -20.8823 -20.2087 -20.2087 -20.1498 -20.1498 -18.4659 -18.4659 -18.4433 -18.4433 -9.6083 -9.6075 -9.4751 -9.4745 -9.2234 -9.2206 -9.1621 -9.1594 -8.9252 -8.9211 -8.8699 -8.8662 -8.6906 -8.6860 -8.6459 -8.6413 -5.6676 -5.6672 -5.4853 -5.4851 -4.6828 -4.6821 -4.6434 -4.6412 -4.3809 -4.3797 -4.3670 -4.3661 -1.0537 -1.0504 -1.0128 -1.0115 -0.7298 -0.7193 -0.4712 -0.4670 -0.3729 -0.3709 -0.2986 -0.2918 5.3875 5.3885 5.5362 5.5367 6.3860 6.3869 7.0952 7.0962 8.0277 8.0289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1753 0.1676 ( 5957 PWs) bands (ev): -20.9324 -20.9324 -20.8892 -20.8892 -20.2076 -20.2076 -20.1502 -20.1502 -18.4656 -18.4656 -18.4435 -18.4435 -9.5802 -9.5792 -9.5070 -9.5061 -9.2315 -9.2290 -9.1552 -9.1527 -8.9222 -8.9183 -8.8693 -8.8653 -8.6917 -8.6868 -8.6450 -8.6403 -5.6619 -5.6617 -5.4874 -5.4870 -4.6728 -4.6719 -4.6571 -4.6548 -4.3763 -4.3745 -4.3694 -4.3691 -1.0627 -1.0594 -1.0140 -1.0137 -0.6857 -0.6751 -0.4884 -0.4881 -0.3636 -0.3627 -0.3292 -0.3169 5.4120 5.4127 5.5096 5.5103 6.5715 6.5724 6.7763 6.7775 8.0575 8.0579 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1753-0.1748 ( 5956 PWs) bands (ev): -20.9216 -20.9216 -20.9012 -20.9012 -20.1915 -20.1915 -20.1652 -20.1652 -18.4650 -18.4650 -18.4440 -18.4440 -9.5919 -9.5907 -9.5033 -9.5028 -9.2064 -9.2050 -9.1652 -9.1648 -8.9198 -8.9163 -8.8768 -8.8732 -8.6944 -8.6899 -8.6412 -8.6367 -5.5923 -5.5914 -5.5694 -5.5686 -4.6780 -4.6771 -4.6396 -4.6381 -4.3805 -4.3797 -4.3665 -4.3654 -1.0596 -1.0563 -1.0157 -1.0147 -0.6310 -0.6228 -0.5493 -0.5406 -0.3767 -0.3662 -0.3186 -0.3104 5.4302 5.4317 5.5021 5.5026 6.4680 6.4692 6.9474 6.9483 7.9327 7.9331 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3505-0.0072 ( 5986 PWs) bands (ev): -20.8963 -20.8963 -20.8613 -20.8613 -20.1886 -20.1886 -20.1523 -20.1523 -18.4678 -18.4678 -18.4423 -18.4423 -9.5841 -9.5829 -9.4558 -9.4542 -9.2681 -9.2670 -9.1886 -9.1870 -9.0233 -9.0205 -8.9759 -8.9724 -8.6837 -8.6800 -8.6350 -8.6310 -5.6252 -5.6245 -5.5410 -5.5402 -4.6964 -4.6939 -4.6539 -4.6497 -4.5886 -4.5852 -4.5438 -4.5396 -1.0970 -1.0952 -1.0416 -1.0399 -0.6164 -0.6071 -0.4647 -0.4611 -0.4181 -0.4165 -0.3030 -0.2967 5.1302 5.1311 5.4055 5.4061 6.9976 6.9986 7.5791 7.5795 8.4910 8.4915 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3505 0.1640 ( 5966 PWs) bands (ev): -20.8975 -20.8975 -20.8596 -20.8596 -20.1966 -20.1966 -20.1448 -20.1448 -18.4655 -18.4655 -18.4446 -18.4446 -9.5639 -9.5621 -9.4694 -9.4678 -9.2567 -9.2555 -9.2100 -9.2093 -9.0176 -9.0145 -8.9840 -8.9805 -8.6839 -8.6801 -8.6322 -8.6281 -5.6458 -5.6455 -5.5036 -5.5032 -4.6890 -4.6874 -4.6653 -4.6621 -4.5751 -4.5735 -4.5643 -4.5584 -1.1044 -1.1021 -1.0453 -1.0446 -0.6032 -0.5925 -0.4555 -0.4481 -0.4001 -0.3956 -0.3399 -0.3307 5.1685 5.1693 5.3477 5.3487 7.1900 7.1912 7.3029 7.3039 8.5469 8.5474 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3505-0.1784 ( 5968 PWs) bands (ev): -20.8890 -20.8890 -20.8688 -20.8688 -20.1917 -20.1917 -20.1489 -20.1488 -18.4709 -18.4709 -18.4393 -18.4393 -9.5719 -9.5703 -9.4640 -9.4633 -9.2784 -9.2773 -9.1781 -9.1775 -9.0329 -9.0300 -8.9763 -8.9725 -8.6831 -8.6793 -8.6302 -8.6261 -5.6179 -5.6178 -5.5451 -5.5451 -4.6906 -4.6872 -4.6436 -4.6399 -4.5960 -4.5952 -4.5517 -4.5479 -1.0918 -1.0893 -1.0562 -1.0552 -0.5448 -0.5392 -0.5095 -0.4978 -0.4092 -0.4002 -0.3411 -0.3314 5.2067 5.2081 5.3228 5.3233 7.0345 7.0354 7.5244 7.5253 8.4465 8.4473 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5258-0.0107 ( 5972 PWs) bands (ev): -20.8580 -20.8580 -20.8468 -20.8468 -20.1770 -20.1770 -20.1512 -20.1511 -18.4712 -18.4712 -18.4400 -18.4400 -9.5780 -9.5770 -9.4625 -9.4607 -9.3280 -9.3257 -9.2059 -9.2046 -9.0695 -9.0677 -9.0013 -8.9998 -8.6863 -8.6854 -8.6459 -8.6442 -5.6113 -5.6098 -5.5657 -5.5642 -4.7951 -4.7938 -4.7176 -4.7155 -4.6775 -4.6755 -4.5875 -4.5839 -1.1487 -1.1475 -1.0749 -1.0738 -0.5220 -0.5169 -0.4677 -0.4629 -0.4461 -0.4404 -0.3085 -0.3014 4.9550 4.9558 5.2958 5.2965 7.6697 7.6702 8.2270 8.2271 8.5732 8.5737 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5258 0.1605 ( 5976 PWs) bands (ev): -20.8598 -20.8598 -20.8449 -20.8449 -20.1724 -20.1724 -20.1562 -20.1562 -18.4607 -18.4607 -18.4502 -18.4502 -9.5505 -9.5490 -9.4895 -9.4881 -9.2855 -9.2828 -9.2436 -9.2411 -9.0562 -9.0548 -9.0303 -9.0289 -8.6795 -8.6790 -8.6485 -8.6463 -5.6003 -5.6000 -5.5548 -5.5545 -4.7801 -4.7780 -4.7347 -4.7315 -4.6617 -4.6585 -4.6174 -4.6137 -1.1409 -1.1395 -1.0931 -1.0923 -0.5142 -0.5048 -0.4578 -0.4549 -0.4182 -0.4164 -0.3444 -0.3382 5.0173 5.0181 5.2064 5.2074 7.8521 7.8527 8.0762 8.0769 8.5502 8.5504 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5258-0.1819 ( 5976 PWs) bands (ev): -20.8577 -20.8577 -20.8470 -20.8470 -20.1793 -20.1793 -20.1492 -20.1492 -18.4678 -18.4678 -18.4432 -18.4432 -9.5575 -9.5561 -9.4768 -9.4759 -9.3107 -9.3087 -9.2248 -9.2233 -9.0639 -9.0617 -9.0228 -9.0206 -8.6754 -8.6737 -8.6504 -8.6485 -5.6098 -5.6094 -5.5510 -5.5508 -4.7727 -4.7723 -4.7398 -4.7369 -4.6640 -4.6614 -4.6113 -4.6085 -1.1312 -1.1303 -1.1019 -1.1007 -0.4939 -0.4884 -0.4689 -0.4604 -0.4236 -0.4195 -0.3537 -0.3443 5.0379 5.0390 5.1911 5.1919 7.7422 7.7424 8.2188 8.2196 8.5807 8.5810 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 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 ( 5936 PWs) bands (ev): -20.9150 -20.9150 -20.8893 -20.8893 -20.2125 -20.2125 -20.1971 -20.1971 -18.4704 -18.4704 -18.4441 -18.4441 -9.6711 -9.6711 -9.5362 -9.5362 -9.1983 -9.1983 -9.1813 -9.1813 -8.8048 -8.8048 -8.7849 -8.7849 -8.6898 -8.6898 -8.6803 -8.6803 -5.6492 -5.6492 -5.4423 -5.4423 -4.6522 -4.6522 -4.6345 -4.6345 -4.2909 -4.2909 -4.2770 -4.2770 -1.0486 -1.0486 -1.0170 -1.0170 -0.6344 -0.6344 -0.6196 -0.6196 -0.3193 -0.3193 -0.2308 -0.2308 5.5488 5.5488 5.6125 5.6125 6.4980 6.4980 6.8927 6.8927 7.7101 7.7145 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 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 0.1712 ( 5948 PWs) bands (ev): -20.9086 -20.9086 -20.8958 -20.8958 -20.2087 -20.2087 -20.2010 -20.2010 -18.4637 -18.4637 -18.4505 -18.4505 -9.6471 -9.6465 -9.5818 -9.5811 -9.1807 -9.1798 -9.1693 -9.1682 -8.8058 -8.8051 -8.7951 -8.7944 -8.6872 -8.6867 -8.6825 -8.6821 -5.6028 -5.6027 -5.4998 -5.4997 -4.6441 -4.6437 -4.6349 -4.6345 -4.2859 -4.2851 -4.2789 -4.2781 -1.0492 -1.0470 -1.0353 -1.0325 -0.5984 -0.5975 -0.5896 -0.5883 -0.3263 -0.3242 -0.2813 -0.2802 5.5626 5.5630 5.5941 5.5946 6.6375 6.6378 6.8534 6.8537 7.4727 7.4730 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1753-0.0036 ( 5944 PWs) bands (ev): -20.9022 -20.9022 -20.8808 -20.8808 -20.2022 -20.2022 -20.1897 -20.1897 -18.4691 -18.4691 -18.4481 -18.4481 -9.6541 -9.6538 -9.5250 -9.5245 -9.1990 -9.1987 -9.1907 -9.1900 -8.9057 -8.9013 -8.8736 -8.8701 -8.6637 -8.6620 -8.6533 -8.6502 -5.6264 -5.6261 -5.4684 -5.4683 -4.6531 -4.6527 -4.6327 -4.6304 -4.3783 -4.3783 -4.3774 -4.3757 -1.0376 -1.0363 -1.0287 -1.0277 -0.6160 -0.6159 -0.5828 -0.5810 -0.3292 -0.3279 -0.2513 -0.2505 5.3907 5.3907 5.5332 5.5336 6.7936 6.7937 7.0786 7.0795 7.8831 7.8832 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1753 0.1676 ( 5960 PWs) bands (ev): -20.8973 -20.8973 -20.8857 -20.8857 -20.1988 -20.1988 -20.1932 -20.1932 -18.4655 -18.4655 -18.4515 -18.4515 -9.6157 -9.6153 -9.5697 -9.5686 -9.2158 -9.2140 -9.1773 -9.1770 -8.8921 -8.8898 -8.8791 -8.8755 -8.6641 -8.6601 -8.6523 -8.6504 -5.6291 -5.6287 -5.4630 -5.4629 -4.6471 -4.6456 -4.6447 -4.6436 -4.3775 -4.3774 -4.3735 -4.3707 -1.0623 -1.0586 -1.0211 -1.0204 -0.5843 -0.5812 -0.5688 -0.5688 -0.3290 -0.3275 -0.2855 -0.2851 5.4156 5.4160 5.4981 5.4989 6.9079 6.9086 7.0813 7.0822 7.6212 7.6212 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1753-0.1748 ( 5952 PWs) bands (ev): -20.8964 -20.8964 -20.8866 -20.8866 -20.1994 -20.1994 -20.1926 -20.1926 -18.4620 -18.4620 -18.4549 -18.4549 -9.6387 -9.6379 -9.5596 -9.5592 -9.2008 -9.1991 -9.1597 -9.1597 -8.9169 -8.9134 -8.8716 -8.8677 -8.6697 -8.6666 -8.6483 -8.6459 -5.5573 -5.5572 -5.5497 -5.5497 -4.6475 -4.6459 -4.6253 -4.6245 -4.3798 -4.3792 -4.3764 -4.3743 -1.0657 -1.0623 -1.0185 -1.0172 -0.5830 -0.5820 -0.5328 -0.5325 -0.3417 -0.3391 -0.3110 -0.3090 5.4330 5.4335 5.4930 5.4932 6.8914 6.8914 7.0239 7.0245 7.7364 7.7368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3505-0.0072 ( 5974 PWs) bands (ev): -20.8731 -20.8731 -20.8616 -20.8616 -20.1788 -20.1788 -20.1730 -20.1730 -18.4663 -18.4663 -18.4574 -18.4574 -9.6177 -9.6173 -9.4988 -9.4978 -9.2778 -9.2774 -9.1949 -9.1932 -9.0268 -9.0240 -8.9825 -8.9786 -8.6649 -8.6632 -8.6438 -8.6415 -5.5790 -5.5786 -5.5260 -5.5259 -4.6621 -4.6610 -4.6562 -4.6499 -4.5586 -4.5543 -4.5511 -4.5504 -1.0751 -1.0741 -1.0400 -1.0388 -0.5583 -0.5569 -0.4982 -0.4957 -0.3528 -0.3504 -0.2912 -0.2897 5.1143 5.1143 5.3710 5.3714 7.4683 7.4683 7.5124 7.5136 8.3237 8.3240 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3505 0.1640 ( 5978 PWs) bands (ev): -20.8707 -20.8707 -20.8639 -20.8639 -20.1770 -20.1770 -20.1750 -20.1749 -18.4662 -18.4662 -18.4574 -18.4574 -9.5723 -9.5719 -9.5390 -9.5374 -9.2560 -9.2536 -9.2354 -9.2348 -9.0077 -9.0036 -8.9959 -8.9928 -8.6557 -8.6555 -8.6493 -8.6465 -5.6085 -5.6081 -5.4757 -5.4755 -4.6826 -4.6767 -4.6499 -4.6489 -4.5667 -4.5660 -4.5455 -4.5392 -1.0976 -1.0946 -1.0333 -1.0328 -0.5261 -0.5224 -0.5082 -0.5069 -0.3439 -0.3437 -0.3076 -0.3071 5.1518 5.1522 5.3120 5.3129 7.5356 7.5366 7.5543 7.5550 8.1417 8.1423 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3505-0.1784 ( 5986 PWs) bands (ev): -20.8696 -20.8696 -20.8649 -20.8649 -20.1779 -20.1779 -20.1742 -20.1742 -18.4618 -18.4618 -18.4617 -18.4617 -9.6012 -9.6000 -9.5152 -9.5149 -9.2901 -9.2885 -9.1870 -9.1866 -9.0222 -9.0200 -8.9879 -8.9836 -8.6596 -8.6564 -8.6444 -8.6430 -5.5918 -5.5915 -5.5130 -5.5130 -4.6693 -4.6648 -4.6227 -4.6184 -4.5870 -4.5826 -4.5506 -4.5457 -1.0805 -1.0774 -1.0509 -1.0502 -0.5278 -0.5267 -0.4333 -0.4321 -0.3652 -0.3629 -0.3621 -0.3595 5.1906 5.1912 5.2870 5.2872 7.4707 7.4708 7.5222 7.5232 8.3099 8.3306 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5258-0.0107 ( 6002 PWs) bands (ev): -20.8493 -20.8493 -20.8460 -20.8460 -20.1599 -20.1599 -20.1596 -20.1596 -18.4653 -18.4653 -18.4642 -18.4642 -9.5934 -9.5931 -9.4830 -9.4819 -9.3687 -9.3677 -9.2293 -9.2287 -9.0761 -9.0754 -9.0097 -9.0081 -8.6847 -8.6840 -8.6454 -8.6446 -5.5721 -5.5721 -5.5441 -5.5440 -4.7690 -4.7677 -4.7215 -4.7211 -4.6270 -4.6265 -4.5856 -4.5842 -1.1240 -1.1236 -1.0622 -1.0617 -0.4923 -0.4908 -0.4465 -0.4452 -0.3798 -0.3779 -0.3060 -0.3052 4.9222 4.9222 5.2511 5.2513 7.9907 7.9914 8.2653 8.2658 8.5580 8.5582 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5258 0.1605 ( 5972 PWs) bands (ev): -20.8487 -20.8487 -20.8465 -20.8465 -20.1599 -20.1599 -20.1596 -20.1596 -18.4654 -18.4654 -18.4640 -18.4640 -9.5601 -9.5594 -9.5186 -9.5167 -9.3162 -9.3141 -9.2736 -9.2716 -9.0659 -9.0645 -9.0381 -9.0373 -8.6725 -8.6719 -8.6540 -8.6521 -5.5599 -5.5595 -5.5275 -5.5273 -4.7668 -4.7634 -4.7274 -4.7247 -4.6337 -4.6312 -4.6012 -4.5978 -1.1246 -1.1226 -1.0759 -1.0747 -0.4687 -0.4648 -0.4612 -0.4572 -0.3626 -0.3610 -0.3223 -0.3207 4.9829 4.9833 5.1635 5.1642 8.0600 8.0602 8.2548 8.2552 8.6422 8.6425 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5258-0.1819 ( 5986 PWs) bands (ev): -20.8482 -20.8482 -20.8470 -20.8470 -20.1600 -20.1600 -20.1595 -20.1595 -18.4660 -18.4660 -18.4634 -18.4634 -9.5706 -9.5694 -9.5018 -9.5007 -9.3485 -9.3466 -9.2508 -9.2498 -9.0683 -9.0678 -9.0326 -9.0305 -8.6713 -8.6690 -8.6524 -8.6522 -5.5788 -5.5785 -5.5182 -5.5181 -4.7499 -4.7488 -4.7390 -4.7350 -4.6232 -4.6193 -4.6085 -4.6075 -1.1059 -1.1048 -1.0943 -1.0922 -0.4700 -0.4671 -0.4201 -0.4164 -0.3759 -0.3757 -0.3491 -0.3473 5.0023 5.0028 5.1495 5.1499 8.0735 8.0746 8.1566 8.1567 8.6710 8.6716 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.3444 ev ! total energy = -206.98586680 Ry Harris-Foulkes estimate = -206.98586680 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -157.45262766 Ry hartree contribution = 97.53778141 Ry xc contribution = -59.12785204 Ry ewald contribution = -87.94316852 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file H5CNO2.save init_run : 6.34s CPU 3.48s WALL ( 1 calls) electrons : 181.58s CPU 95.59s WALL ( 1 calls) Called by init_run: wfcinit : 5.22s CPU 2.74s WALL ( 1 calls) potinit : 0.33s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 162.47s CPU 85.44s WALL ( 11 calls) sum_band : 18.24s CPU 9.68s WALL ( 11 calls) v_of_rho : 0.14s CPU 0.07s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.12s CPU 0.07s WALL ( 12 calls) newd : 0.51s CPU 0.27s WALL ( 12 calls) mix_rho : 0.10s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.54s CPU 0.26s WALL ( 1012 calls) cegterg : 159.59s CPU 83.96s WALL ( 484 calls) Called by sum_band: sum_band:bec : 1.24s CPU 0.63s WALL ( 484 calls) addusdens : 0.42s CPU 0.25s WALL ( 11 calls) Called by *egterg: h_psi : 86.64s CPU 46.34s WALL ( 2109 calls) s_psi : 4.89s CPU 2.47s WALL ( 2109 calls) g_psi : 0.20s CPU 0.12s WALL ( 1581 calls) cdiaghg : 50.15s CPU 25.88s WALL ( 2065 calls) cegterg:over : 8.16s CPU 4.18s WALL ( 1581 calls) cegterg:upda : 6.20s CPU 3.23s WALL ( 1581 calls) cegterg:last : 1.90s CPU 1.02s WALL ( 484 calls) cdiaghg:chol : 2.89s CPU 1.44s WALL ( 2065 calls) cdiaghg:inve : 1.66s CPU 0.90s WALL ( 2065 calls) cdiaghg:para : 3.06s CPU 1.56s WALL ( 4130 calls) Called by h_psi: h_psi:vloc : 73.42s CPU 39.44s WALL ( 2109 calls) h_psi:vnl : 12.77s CPU 6.66s WALL ( 2109 calls) add_vuspsi : 6.19s CPU 3.17s WALL ( 2109 calls) General routines calbec : 8.72s CPU 4.61s WALL ( 2593 calls) fft : 0.39s CPU 0.23s WALL ( 356 calls) ffts : 0.03s CPU 0.03s WALL ( 92 calls) fftw : 79.42s CPU 42.71s WALL ( 408472 calls) interpolate : 0.12s CPU 0.07s WALL ( 92 calls) Parallel routines fft_scatter : 41.12s CPU 21.78s WALL ( 408920 calls) PWSCF : 3m12.19s CPU 1m45.07s WALL This run was terminated on: 15:42:42 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=