Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:41:13 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 41 24 7 1549 668 109 Max 43 25 8 1556 695 112 Sum 1505 869 261 55831 24431 3979 bravais-lattice index = 14 lattice parameter (alat) = 7.6213 a.u. unit-cell volume = 559.4581 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.621265 celldm(2)= 1.000000 celldm(3)= 1.263823 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.263823 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.791250 ) 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 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) C 4.00 12.01070 C( 1.00) 4 Sym. Ops. (no inversion) found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 =( 0.0000000 ) ( 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 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6319117 ) isym = 3 180 deg rotation - cart. axis [1,1,0] cryst. s( 3) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6319117 ) 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 [1,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,-1,0] Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.1582500), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3164999), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0222222 k( 5) = ( 0.0000000 0.1666667 0.1582500), wk = 0.0444444 k( 6) = ( 0.0000000 0.1666667 0.3164999), wk = 0.0444444 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0222222 k( 8) = ( 0.0000000 0.3333333 0.1582500), wk = 0.0444444 k( 9) = ( 0.0000000 0.3333333 0.3164999), wk = 0.0444444 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0111111 k( 11) = ( 0.0000000 -0.5000000 0.1582500), wk = 0.0222222 k( 12) = ( 0.0000000 -0.5000000 0.3164999), wk = 0.0222222 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0111111 k( 14) = ( 0.1666667 0.1666667 0.1582500), wk = 0.0222222 k( 15) = ( 0.1666667 0.1666667 0.3164999), wk = 0.0222222 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0222222 k( 17) = ( 0.1666667 0.3333333 0.1582500), wk = 0.0444444 k( 18) = ( 0.1666667 0.3333333 0.3164999), wk = 0.0444444 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0222222 k( 20) = ( 0.1666667 -0.5000000 0.1582500), wk = 0.0444444 k( 21) = ( 0.1666667 -0.5000000 0.3164999), wk = 0.0444444 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0111111 k( 23) = ( 0.3333333 0.3333333 0.1582500), wk = 0.0222222 k( 24) = ( 0.3333333 0.3333333 0.3164999), wk = 0.0222222 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0222222 k( 26) = ( 0.3333333 -0.5000000 0.1582500), wk = 0.0444444 k( 27) = ( 0.3333333 -0.5000000 0.3164999), wk = 0.0444444 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0055556 k( 29) = ( -0.5000000 -0.5000000 0.1582500), wk = 0.0111111 k( 30) = ( -0.5000000 -0.5000000 0.3164999), wk = 0.0111111 k( 31) = ( -0.1666667 0.1666667 0.0000000), wk = 0.0111111 k( 32) = ( -0.1666667 0.1666667 -0.1582500), wk = 0.0222222 k( 33) = ( -0.1666667 0.1666667 -0.3164999), wk = 0.0222222 k( 34) = ( -0.1666667 0.3333333 -0.0000000), wk = 0.0222222 k( 35) = ( -0.1666667 0.3333333 -0.1582500), wk = 0.0444444 k( 36) = ( -0.1666667 0.3333333 -0.3164999), wk = 0.0444444 k( 37) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0111111 k( 38) = ( -0.3333333 0.3333333 -0.1582500), wk = 0.0222222 k( 39) = ( -0.3333333 0.3333333 -0.3164999), wk = 0.0222222 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0222222 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0444444 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0444444 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0222222 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0444444 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0444444 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0111111 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0222222 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0222222 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0111111 k( 14) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0222222 k( 15) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0222222 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0222222 k( 17) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0444444 k( 18) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0444444 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0222222 k( 20) = ( 0.1666667 -0.5000000 0.2000000), wk = 0.0444444 k( 21) = ( 0.1666667 -0.5000000 0.4000000), wk = 0.0444444 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0111111 k( 23) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0222222 k( 24) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0222222 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0222222 k( 26) = ( 0.3333333 -0.5000000 0.2000000), wk = 0.0444444 k( 27) = ( 0.3333333 -0.5000000 0.4000000), wk = 0.0444444 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0055556 k( 29) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0111111 k( 30) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0111111 k( 31) = ( -0.1666667 0.1666667 0.0000000), wk = 0.0111111 k( 32) = ( -0.1666667 0.1666667 -0.2000000), wk = 0.0222222 k( 33) = ( -0.1666667 0.1666667 -0.4000000), wk = 0.0222222 k( 34) = ( -0.1666667 0.3333333 -0.0000000), wk = 0.0222222 k( 35) = ( -0.1666667 0.3333333 -0.2000000), wk = 0.0444444 k( 36) = ( -0.1666667 0.3333333 -0.4000000), wk = 0.0444444 k( 37) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0111111 k( 38) = ( -0.3333333 0.3333333 -0.2000000), wk = 0.0222222 k( 39) = ( -0.3333333 0.3333333 -0.4000000), wk = 0.0222222 Dense grid: 55831 G-vectors FFT dimensions: ( 45, 45, 60) Smooth grid: 24431 G-vectors FFT dimensions: ( 36, 36, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 186, 76) NL pseudopotentials 0.24 Mb ( 93, 168) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1550) G-vector shells 0.01 Mb ( 759) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.86 Mb ( 186, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.39 Mb ( 168, 2, 76) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000011 0.000000 Initial potential from superposition of free atoms starting charge 63.99983, renormalised to 64.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 3.8 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 = 3.0 total cpu time spent up to now is 13.8 secs total energy = -307.74493463 Ry Harris-Foulkes estimate = -308.85353764 Ry estimated scf accuracy < 1.64882455 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-03, avg # of iterations = 3.2 total cpu time spent up to now is 24.8 secs total energy = -308.20089318 Ry Harris-Foulkes estimate = -308.70512527 Ry estimated scf accuracy < 0.97267918 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-03, avg # of iterations = 1.2 total cpu time spent up to now is 30.1 secs total energy = -308.23875581 Ry Harris-Foulkes estimate = -308.29782145 Ry estimated scf accuracy < 0.09182596 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 4.1 total cpu time spent up to now is 42.5 secs total energy = -308.40128629 Ry Harris-Foulkes estimate = -308.48304357 Ry estimated scf accuracy < 0.24063083 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 1.0 total cpu time spent up to now is 48.2 secs total energy = -308.34991682 Ry Harris-Foulkes estimate = -308.40895804 Ry estimated scf accuracy < 0.08574437 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-04, avg # of iterations = 3.0 total cpu time spent up to now is 59.1 secs total energy = -308.40137946 Ry Harris-Foulkes estimate = -308.42905175 Ry estimated scf accuracy < 0.07325240 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 1.0 total cpu time spent up to now is 64.9 secs total energy = -308.39151075 Ry Harris-Foulkes estimate = -308.40444986 Ry estimated scf accuracy < 0.02091564 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-05, avg # of iterations = 3.2 total cpu time spent up to now is 75.3 secs total energy = -308.40303904 Ry Harris-Foulkes estimate = -308.40944439 Ry estimated scf accuracy < 0.01119284 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-05, avg # of iterations = 1.1 total cpu time spent up to now is 80.6 secs total energy = -308.40402211 Ry Harris-Foulkes estimate = -308.40435827 Ry estimated scf accuracy < 0.00051356 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.02E-07, avg # of iterations = 4.1 total cpu time spent up to now is 92.5 secs total energy = -308.40612043 Ry Harris-Foulkes estimate = -308.40657112 Ry estimated scf accuracy < 0.00234702 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.02E-07, avg # of iterations = 1.3 total cpu time spent up to now is 97.7 secs total energy = -308.40563782 Ry Harris-Foulkes estimate = -308.40614165 Ry estimated scf accuracy < 0.00144007 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.02E-07, avg # of iterations = 3.0 total cpu time spent up to now is 106.9 secs total energy = -308.40583789 Ry Harris-Foulkes estimate = -308.40584273 Ry estimated scf accuracy < 0.00009103 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-07, avg # of iterations = 1.4 total cpu time spent up to now is 112.9 secs total energy = -308.40583258 Ry Harris-Foulkes estimate = -308.40583921 Ry estimated scf accuracy < 0.00008051 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-07, avg # of iterations = 1.0 total cpu time spent up to now is 118.6 secs total energy = -308.40582699 Ry Harris-Foulkes estimate = -308.40583325 Ry estimated scf accuracy < 0.00006393 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.99E-08, avg # of iterations = 1.0 total cpu time spent up to now is 124.3 secs total energy = -308.40582603 Ry Harris-Foulkes estimate = -308.40582765 Ry estimated scf accuracy < 0.00004888 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.64E-08, avg # of iterations = 1.0 total cpu time spent up to now is 130.1 secs total energy = -308.40581159 Ry Harris-Foulkes estimate = -308.40582645 Ry estimated scf accuracy < 0.00004255 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.65E-08, avg # of iterations = 1.1 total cpu time spent up to now is 136.2 secs total energy = -308.40581479 Ry Harris-Foulkes estimate = -308.40581372 Ry estimated scf accuracy < 0.00001320 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-08, avg # of iterations = 3.1 total cpu time spent up to now is 144.0 secs total energy = -308.40581332 Ry Harris-Foulkes estimate = -308.40581710 Ry estimated scf accuracy < 0.00000815 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 3.8 total cpu time spent up to now is 153.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3089 PWs) bands (ev): -18.0123 -18.0123 -15.7527 -15.7527 -15.7524 -15.7524 -12.5257 -12.5257 -12.4679 -12.4679 -12.4672 -12.4672 -12.3543 -12.3543 -12.2283 -12.2283 -8.8465 -8.8465 -5.0365 -5.0365 -5.0362 -5.0362 -3.5139 -3.5139 -3.1110 -3.1110 -3.1074 -3.1074 -2.1062 -2.1062 -1.9385 -1.9385 2.0069 2.0069 2.2569 2.2569 2.2613 2.2613 3.1433 3.1433 3.2921 3.2921 4.6811 4.6811 5.0934 5.0934 5.1152 5.1152 5.1168 5.1168 5.4985 5.4985 6.1911 6.1911 6.1944 6.1944 6.2641 6.2641 6.2908 6.2908 6.4275 6.4275 7.6432 7.6432 13.9633 13.9633 13.9648 13.9648 15.9767 15.9767 16.1016 16.1016 16.6514 16.6514 17.6158 17.6180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1582 ( 3073 PWs) bands (ev): -17.9073 -17.9073 -16.4843 -16.4841 -14.9558 -14.9555 -12.5596 -12.5594 -12.5047 -12.5045 -12.4967 -12.4959 -12.4298 -12.4291 -12.3782 -12.3780 -8.4826 -8.4824 -5.8314 -5.8314 -4.3810 -4.3806 -3.5615 -3.5612 -3.2140 -3.2108 -2.8935 -2.8894 -2.3057 -2.3038 -2.0138 -2.0125 2.1999 2.2008 2.2445 2.2496 2.6242 2.6270 3.0925 3.1016 3.6082 3.6164 4.6595 4.6595 4.7692 4.7745 4.9356 4.9446 5.6233 5.6353 5.6936 5.6983 5.7750 5.7764 5.8978 5.9004 6.1126 6.1178 6.1678 6.1853 6.3119 6.3271 7.4941 7.4953 13.4917 13.4926 14.9958 14.9966 15.3007 15.3036 16.0520 16.0531 17.1728 17.1787 17.2892 17.2951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3165 ( 3037 PWs) bands (ev): -17.6001 -17.6000 -17.1139 -17.1137 -14.1217 -14.1213 -13.2875 -13.2871 -12.4842 -12.4835 -12.4581 -12.4577 -12.4338 -12.4333 -12.4233 -12.4227 -7.6688 -7.6685 -6.7326 -6.7325 -3.9259 -3.9255 -3.6862 -3.6857 -3.0874 -3.0844 -2.7280 -2.7253 -2.6034 -2.5994 -2.2609 -2.2580 2.4461 2.4506 2.4953 2.4961 3.1558 3.1576 3.2522 3.2571 4.1556 4.1585 4.4873 4.4889 4.8191 4.8220 4.8251 4.8311 4.9815 4.9828 5.2057 5.2058 5.6500 5.6601 5.8497 5.8665 5.8835 5.8968 6.1471 6.1639 6.4572 6.4592 7.0739 7.0758 13.6588 13.6590 14.3282 14.3297 16.2172 16.2188 16.2967 16.2979 16.8691 16.8762 17.5037 17.6277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 3055 PWs) bands (ev): -17.8811 -17.8811 -15.9085 -15.9084 -15.6066 -15.6066 -12.9313 -12.9312 -12.5128 -12.5126 -12.4645 -12.4643 -12.3824 -12.3822 -12.2805 -12.2803 -8.4345 -8.4345 -5.2424 -5.2422 -4.6866 -4.6865 -3.3866 -3.3851 -3.1973 -3.1972 -2.9794 -2.9776 -2.1966 -2.1939 -1.9169 -1.9140 1.7541 1.7600 2.1706 2.1791 2.3170 2.3205 3.3513 3.3521 3.3742 3.3794 4.5742 4.5778 5.1419 5.1460 5.1987 5.2065 5.3385 5.3394 5.4065 5.4119 5.7769 5.7779 6.0023 6.0031 6.2260 6.2302 6.3285 6.3322 6.4810 6.4853 7.4616 7.4638 14.1930 14.1945 14.2848 14.2851 15.9774 15.9777 16.1519 16.1529 16.5846 16.5851 17.4948 17.5009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1582 ( 3049 PWs) bands (ev): -17.7803 -17.7802 -16.4452 -16.4450 -15.0282 -15.0279 -13.0947 -13.0945 -12.5823 -12.5820 -12.4428 -12.4427 -12.3861 -12.3858 -12.2993 -12.2989 -8.1552 -8.1550 -5.7972 -5.7971 -4.2660 -4.2656 -3.4971 -3.4955 -3.0979 -3.0955 -2.8894 -2.8856 -2.3453 -2.3424 -1.9835 -1.9806 1.9388 1.9448 2.2107 2.2179 2.5904 2.5961 3.2862 3.2936 3.6385 3.6461 4.4729 4.4758 4.8262 4.8323 5.1382 5.1423 5.3095 5.3125 5.5934 5.6016 5.8379 5.8402 5.8858 5.8912 5.9441 5.9542 6.1808 6.1910 6.4207 6.4264 7.3908 7.3934 13.8214 13.8224 15.0459 15.0480 15.4933 15.4976 16.1013 16.1038 17.0253 17.0316 17.3743 17.3820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3165 ( 3042 PWs) bands (ev): -17.4867 -17.4866 -17.0270 -17.0269 -14.3108 -14.3105 -13.6213 -13.6210 -12.5633 -12.5628 -12.4775 -12.4771 -12.3700 -12.3698 -12.3349 -12.3346 -7.4745 -7.4743 -6.6333 -6.6333 -3.8352 -3.8349 -3.6080 -3.6071 -2.9989 -2.9956 -2.7604 -2.7572 -2.5117 -2.5083 -2.2111 -2.2078 2.3577 2.3627 2.4300 2.4345 2.9827 2.9881 3.2333 3.2338 4.1062 4.1073 4.2810 4.2885 4.5762 4.5787 4.7832 4.7866 5.1015 5.1091 5.3459 5.3535 5.6388 5.6488 5.7958 5.8062 5.9454 5.9599 5.9766 5.9932 6.6554 6.6595 7.1157 7.1191 13.9651 13.9657 14.5481 14.5498 16.1008 16.1045 16.2964 16.2988 16.9083 16.9148 17.1583 17.1650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 3044 PWs) bands (ev): -17.5061 -17.5061 -16.3539 -16.3539 -15.1807 -15.1806 -13.7062 -13.7061 -12.6414 -12.6411 -12.4934 -12.4928 -12.3913 -12.3910 -12.3782 -12.3776 -7.5565 -7.5565 -5.8096 -5.8095 -3.9846 -3.9845 -3.3491 -3.3490 -3.1569 -3.1541 -2.5592 -2.5558 -2.4818 -2.4784 -1.9017 -1.8978 1.7063 1.7106 2.1603 2.1647 2.3465 2.3518 3.3329 3.3335 3.4740 3.4793 4.1896 4.1896 4.6838 4.6900 5.2027 5.2072 5.2402 5.2437 5.5794 5.5808 5.7312 5.7324 5.8742 5.8785 6.1326 6.1370 6.5096 6.5193 6.6032 6.6088 7.0825 7.0896 14.7363 14.7384 15.0122 15.0129 15.8719 15.8731 16.2629 16.2644 16.6087 16.6120 17.2908 17.2943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1582 ( 3039 PWs) bands (ev): -17.4226 -17.4226 -16.5146 -16.5145 -15.0340 -15.0338 -13.8796 -13.8794 -12.6297 -12.6295 -12.4347 -12.4344 -12.3921 -12.3917 -12.3504 -12.3498 -7.4409 -7.4409 -6.0698 -6.0697 -3.8131 -3.8130 -3.4059 -3.4040 -2.9229 -2.9193 -2.6461 -2.6421 -2.5039 -2.5011 -1.9491 -1.9456 1.7721 1.7765 2.2566 2.2630 2.5298 2.5342 3.3385 3.3457 3.5203 3.5246 4.1272 4.1310 4.5700 4.5755 4.8671 4.8726 5.2523 5.2619 5.4424 5.4470 5.6425 5.6489 5.9966 6.0024 6.1018 6.1128 6.3413 6.3495 6.6231 6.6278 7.1731 7.1781 14.6318 14.6330 15.2956 15.2980 15.6824 15.6869 16.2551 16.2577 16.8338 16.8391 17.2880 17.2925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3165 ( 3039 PWs) bands (ev): -17.1877 -17.1876 -16.8520 -16.8519 -14.6942 -14.6940 -14.2720 -14.2718 -12.5376 -12.5374 -12.4441 -12.4439 -12.3556 -12.3552 -12.3269 -12.3265 -7.1012 -7.1011 -6.5959 -6.5958 -3.5535 -3.5532 -3.4108 -3.4095 -2.7440 -2.7400 -2.6595 -2.6565 -2.4664 -2.4633 -2.1457 -2.1422 2.0468 2.0506 2.3864 2.3884 2.8680 2.8717 3.0986 3.1038 3.8333 3.8336 3.9796 3.9829 4.2312 4.2341 4.5017 4.5050 5.2768 5.2845 5.4516 5.4570 5.4665 5.4728 5.7260 5.7328 6.0317 6.0366 6.1434 6.1463 6.9320 6.9350 7.1610 7.1646 14.7689 14.7701 15.1191 15.1222 15.8969 15.9016 16.1918 16.1930 16.9279 16.9354 17.0833 17.0885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 3064 PWs) bands (ev): -16.9522 -16.9522 -16.9522 -16.9522 -14.5166 -14.5166 -14.5165 -14.5165 -12.6118 -12.6118 -12.6115 -12.6115 -12.3936 -12.3936 -12.3932 -12.3932 -6.6224 -6.6224 -6.6223 -6.6223 -3.5219 -3.5219 -3.5218 -3.5218 -2.8575 -2.8575 -2.8541 -2.8541 -2.0988 -2.0988 -2.0949 -2.0949 2.1694 2.1694 2.1765 2.1765 2.5749 2.5749 2.5800 2.5800 3.5356 3.5356 3.5398 3.5398 4.9448 4.9448 4.9511 4.9511 5.3545 5.3545 5.3559 5.3559 5.8983 5.8983 5.8983 5.8983 6.3728 6.3728 6.3844 6.3844 6.8128 6.8128 6.8219 6.8219 15.4901 15.4901 15.4925 15.4925 15.6522 15.6522 15.6578 15.6578 17.2456 17.2456 17.2493 17.2493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1582 ( 3018 PWs) bands (ev): -16.9243 -16.9243 -16.9243 -16.9243 -14.6097 -14.6097 -14.6096 -14.6096 -12.5433 -12.5433 -12.5428 -12.5428 -12.3848 -12.3848 -12.3842 -12.3842 -6.6875 -6.6875 -6.6875 -6.6875 -3.4273 -3.4272 -3.4264 -3.4263 -2.8054 -2.8054 -2.8013 -2.8013 -2.1386 -2.1386 -2.1345 -2.1345 2.1665 2.1665 2.1728 2.1728 2.6587 2.6587 2.6640 2.6640 3.6149 3.6149 3.6185 3.6185 4.7482 4.7482 4.7505 4.7505 5.1835 5.1835 5.1916 5.1916 5.8418 5.8418 5.8477 5.8477 6.3816 6.3816 6.3905 6.3905 6.9025 6.9025 6.9094 6.9094 15.5259 15.5259 15.5309 15.5309 15.6726 15.6726 15.6800 15.6800 17.1789 17.1789 17.1840 17.1840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.3165 ( 3044 PWs) bands (ev): -16.8762 -16.8762 -16.8762 -16.8762 -14.7531 -14.7531 -14.7530 -14.7530 -12.4386 -12.4386 -12.4380 -12.4380 -12.3747 -12.3747 -12.3741 -12.3741 -6.7839 -6.7839 -6.7839 -6.7839 -3.3420 -3.3420 -3.3415 -3.3415 -2.5686 -2.5686 -2.5642 -2.5642 -2.2887 -2.2887 -2.2844 -2.2844 2.0824 2.0824 2.0845 2.0845 3.0197 3.0197 3.0214 3.0214 3.6535 3.6535 3.6565 3.6565 4.2343 4.2343 4.2380 4.2380 5.2723 5.2723 5.2787 5.2787 5.5911 5.5911 5.5981 5.5981 6.3205 6.3205 6.3232 6.3232 7.0633 7.0633 7.0651 7.0651 15.5737 15.5737 15.5767 15.5767 15.7443 15.7443 15.7484 15.7484 17.0535 17.0535 17.0563 17.0563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 3050 PWs) bands (ev): -17.7497 -17.7497 -15.7937 -15.7936 -15.7341 -15.7340 -13.1990 -13.1989 -12.5654 -12.5651 -12.5585 -12.5582 -12.4152 -12.4149 -12.3193 -12.3190 -8.0586 -8.0586 -4.9252 -4.9249 -4.9236 -4.9227 -3.4554 -3.4554 -3.2187 -3.2171 -2.7186 -2.7166 -2.1823 -2.1786 -1.8905 -1.8862 1.7494 1.7598 1.9808 1.9919 2.2119 2.2168 3.3878 3.3886 3.5541 3.5618 4.6471 4.6501 5.1739 5.1831 5.1914 5.1942 5.2907 5.2990 5.4515 5.4523 5.6587 5.6592 5.7390 5.7460 6.2190 6.2203 6.2628 6.2789 6.5056 6.5098 7.3283 7.3311 14.1440 14.1445 14.8075 14.8105 16.0542 16.0552 16.1021 16.1032 16.5479 16.5483 17.6175 17.6256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1582 ( 3051 PWs) bands (ev): -17.6527 -17.6526 -16.3825 -16.3823 -15.1158 -15.1156 -13.3739 -13.3738 -12.6488 -12.6486 -12.4963 -12.4960 -12.4231 -12.4227 -12.3035 -12.3032 -7.8270 -7.8269 -5.6713 -5.6711 -4.3016 -4.3012 -3.5499 -3.5489 -3.0461 -3.0456 -2.6952 -2.6935 -2.3121 -2.3084 -1.9466 -1.9427 1.8185 1.8230 2.1571 2.1624 2.4772 2.4844 3.4076 3.4147 3.6027 3.6092 4.4485 4.4506 4.9058 4.9103 5.1081 5.1132 5.2702 5.2759 5.3538 5.3622 5.6765 5.6854 5.9075 5.9122 6.0430 6.0461 6.1645 6.1730 6.4707 6.4741 7.3173 7.3206 14.0558 14.0566 15.1223 15.1237 15.6778 15.6814 16.1455 16.1470 16.9552 16.9604 17.3894 17.3957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3165 ( 3045 PWs) bands (ev): -17.3712 -17.3711 -16.9335 -16.9334 -14.4639 -14.4636 -13.8477 -13.8474 -12.6496 -12.6492 -12.5646 -12.5644 -12.3571 -12.3570 -12.3025 -12.3024 -7.2382 -7.2381 -6.4745 -6.4745 -3.8575 -3.8574 -3.6349 -3.6343 -2.8856 -2.8832 -2.6643 -2.6614 -2.4277 -2.4247 -2.1474 -2.1438 2.1985 2.2016 2.4407 2.4438 2.8955 2.9027 3.1249 3.1258 4.0264 4.0327 4.1761 4.1778 4.4639 4.4706 4.7711 4.7743 5.1216 5.1301 5.1929 5.1978 5.6952 5.7025 5.7114 5.7216 5.9486 5.9506 6.1253 6.1302 6.7597 6.7662 7.1453 7.1499 14.2342 14.2351 14.7365 14.7383 16.0362 16.0387 16.2333 16.2339 16.9705 16.9767 17.0441 17.0495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 3052 PWs) bands (ev): -17.3737 -17.3737 -16.2165 -16.2165 -15.3397 -15.3396 -13.9040 -13.9039 -12.6710 -12.6707 -12.5899 -12.5894 -12.4665 -12.4664 -12.4033 -12.4030 -7.2341 -7.2340 -5.5279 -5.5277 -4.3324 -4.3318 -3.7377 -3.7374 -2.8480 -2.8457 -2.3557 -2.3520 -2.2153 -2.2121 -1.8157 -1.8110 1.7213 1.7291 2.0256 2.0296 2.0833 2.0915 3.3035 3.3057 3.6183 3.6244 4.1777 4.1791 4.8278 4.8341 5.1211 5.1237 5.2793 5.2899 5.3385 5.3411 5.5862 5.5876 5.9237 5.9257 6.1336 6.1380 6.4908 6.5027 6.6071 6.6087 7.0436 7.0491 14.4442 14.4450 15.6043 15.6069 15.7142 15.7163 16.4431 16.4451 16.6816 16.6874 17.4168 17.4211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1582 ( 3046 PWs) bands (ev): -17.2928 -17.2927 -16.3941 -16.3940 -15.1661 -15.1660 -14.0507 -14.0506 -12.7048 -12.7046 -12.5379 -12.5376 -12.4407 -12.4403 -12.3984 -12.3979 -7.1155 -7.1154 -5.8086 -5.8084 -4.1149 -4.1145 -3.6871 -3.6866 -2.7317 -2.7289 -2.4047 -2.4009 -2.2773 -2.2747 -1.8613 -1.8571 1.7205 1.7250 2.1490 2.1538 2.3808 2.3868 3.2338 3.2403 3.5638 3.5684 4.1675 4.1685 4.5869 4.5917 4.9603 4.9650 5.0961 5.1023 5.3126 5.3188 5.5727 5.5748 5.7779 5.7818 6.3234 6.3274 6.3689 6.3772 6.6571 6.6599 7.1476 7.1520 14.5761 14.5770 15.4563 15.4578 15.7512 15.7551 16.3910 16.3923 16.9495 16.9548 17.3512 17.3542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3165 ( 3044 PWs) bands (ev): -17.0648 -17.0647 -16.7364 -16.7363 -14.8077 -14.8075 -14.4011 -14.4009 -12.6736 -12.6734 -12.5839 -12.5838 -12.3837 -12.3836 -12.3679 -12.3676 -6.7857 -6.7857 -6.3146 -6.3146 -3.7979 -3.7976 -3.6433 -3.6430 -2.5625 -2.5610 -2.4491 -2.4469 -2.3046 -2.3022 -2.0403 -2.0365 1.9682 1.9716 2.3533 2.3557 2.8036 2.8086 2.9208 2.9260 3.7641 3.7693 3.9230 3.9263 4.1908 4.1934 4.5244 4.5271 5.0997 5.1043 5.2006 5.2031 5.5173 5.5227 5.6514 5.6586 6.2394 6.2426 6.3128 6.3150 6.9713 6.9758 7.1722 7.1763 14.9112 14.9128 15.2346 15.2365 15.8626 15.8653 16.1533 16.1539 16.9978 17.0038 17.2023 17.2066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 3040 PWs) bands (ev): -16.8177 -16.8177 -16.8177 -16.8177 -14.6881 -14.6881 -14.6880 -14.6880 -12.6550 -12.6550 -12.6546 -12.6546 -12.4601 -12.4601 -12.4596 -12.4596 -6.3365 -6.3364 -6.3363 -6.3363 -3.9622 -3.9622 -3.9617 -3.9617 -2.4917 -2.4916 -2.4883 -2.4883 -1.9180 -1.9180 -1.9139 -1.9138 1.9609 1.9609 1.9667 1.9667 2.5552 2.5552 2.5603 2.5603 3.5782 3.5783 3.5833 3.5833 5.0618 5.0618 5.0723 5.0723 5.2114 5.2114 5.2128 5.2128 5.7324 5.7324 5.7371 5.7371 6.4637 6.4637 6.4727 6.4728 6.8011 6.8011 6.8078 6.8078 15.0325 15.0326 15.0374 15.0374 16.3239 16.3239 16.3296 16.3297 17.2213 17.2215 17.2250 17.2252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1582 ( 3052 PWs) bands (ev): -16.7907 -16.7907 -16.7907 -16.7907 -14.7550 -14.7550 -14.7549 -14.7549 -12.6321 -12.6321 -12.6317 -12.6317 -12.4457 -12.4457 -12.4453 -12.4453 -6.3801 -6.3801 -6.3800 -6.3799 -3.8450 -3.8450 -3.8445 -3.8444 -2.4695 -2.4695 -2.4656 -2.4656 -1.9661 -1.9660 -1.9618 -1.9618 2.0392 2.0392 2.0456 2.0456 2.5674 2.5674 2.5741 2.5741 3.6289 3.6289 3.6339 3.6339 4.8033 4.8034 4.8053 4.8053 5.0920 5.0920 5.0995 5.0995 5.6724 5.6724 5.6758 5.6758 6.5052 6.5052 6.5141 6.5141 6.9073 6.9073 6.9125 6.9125 15.1579 15.1580 15.1629 15.1629 16.1978 16.1979 16.2037 16.2038 17.2504 17.2505 17.2540 17.2541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.3165 ( 3040 PWs) bands (ev): -16.7440 -16.7440 -16.7440 -16.7440 -14.8629 -14.8629 -14.8629 -14.8629 -12.5863 -12.5863 -12.5861 -12.5861 -12.4350 -12.4350 -12.4347 -12.4347 -6.4398 -6.4398 -6.4397 -6.4397 -3.6774 -3.6774 -3.6771 -3.6771 -2.3445 -2.3445 -2.3403 -2.3403 -2.1160 -2.1159 -2.1117 -2.1117 2.0491 2.0491 2.0519 2.0519 2.8862 2.8862 2.8904 2.8904 3.5519 3.5519 3.5550 3.5550 4.2637 4.2637 4.2655 4.2656 5.1026 5.1026 5.1070 5.1070 5.5831 5.5831 5.5879 5.5879 6.4522 6.4522 6.4558 6.4558 7.0915 7.0915 7.0932 7.0932 15.4626 15.4626 15.4672 15.4672 15.9334 15.9334 15.9385 15.9385 17.1857 17.1858 17.1877 17.1878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 3028 PWs) bands (ev): -16.9946 -16.9946 -15.8982 -15.8982 -15.7149 -15.7147 -14.4708 -14.4707 -12.7426 -12.7423 -12.7009 -12.7006 -12.5257 -12.5255 -12.4636 -12.4634 -6.5237 -6.5235 -5.1170 -5.1169 -4.8660 -4.8652 -4.1939 -4.1937 -2.4032 -2.4012 -2.0650 -2.0612 -1.8061 -1.8040 -1.5948 -1.5901 1.6706 1.6786 1.7612 1.7614 2.0899 2.1013 3.1432 3.1466 3.5582 3.5647 3.8987 3.8992 4.4935 4.4943 4.6893 4.6902 5.1496 5.1501 5.5333 5.5383 5.5825 5.5827 6.0655 6.0680 6.4216 6.4328 6.4402 6.4421 6.6457 6.6483 6.9623 6.9655 14.4258 14.4264 15.2911 15.2925 16.4162 16.4197 16.6297 16.6303 17.3083 17.3128 17.5775 17.5793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1582 ( 3041 PWs) bands (ev): -16.9248 -16.9248 -16.1417 -16.1415 -15.4639 -15.4637 -14.5620 -14.5619 -12.7967 -12.7965 -12.6787 -12.6784 -12.5004 -12.5001 -12.4901 -12.4898 -6.4156 -6.4154 -5.4446 -5.4444 -4.5185 -4.5181 -4.1049 -4.1046 -2.3493 -2.3465 -2.1058 -2.1017 -1.8917 -1.8897 -1.6509 -1.6466 1.6577 1.6628 1.9339 1.9361 2.3835 2.3908 2.9557 2.9619 3.4807 3.4848 3.9455 3.9499 4.4182 4.4197 4.5168 4.5198 4.9820 4.9852 5.1763 5.1777 5.6439 5.6483 5.8481 5.8522 6.4796 6.4848 6.5882 6.5927 6.7593 6.7642 7.0787 7.0817 14.6513 14.6523 15.3605 15.3615 16.1652 16.1672 16.7199 16.7235 17.2573 17.2643 17.7097 17.7112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3165 ( 3045 PWs) bands (ev): -16.7303 -16.7302 -16.4517 -16.4516 -15.1283 -15.1281 -14.8050 -14.8048 -12.8045 -12.8043 -12.7324 -12.7323 -12.5027 -12.5026 -12.4784 -12.4783 -6.1457 -6.1456 -5.8106 -5.8105 -4.1616 -4.1612 -4.0096 -4.0095 -2.2222 -2.2200 -2.1158 -2.1131 -2.0319 -2.0318 -1.8394 -1.8354 1.8579 1.8609 2.2247 2.2269 2.6471 2.6522 2.8768 2.8822 3.3789 3.3837 3.6899 3.6979 4.1040 4.1062 4.3412 4.3446 4.8974 4.8998 4.9273 4.9308 5.4432 5.4458 5.6315 5.6365 6.5765 6.5787 6.6398 6.6426 7.0457 7.0505 7.1683 7.1718 15.2177 15.2192 15.6007 15.6013 15.8061 15.8073 16.2289 16.2301 17.2515 17.2558 17.5115 17.5139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 3040 PWs) bands (ev): -16.4334 -16.4334 -16.4334 -16.4334 -15.1773 -15.1773 -15.1772 -15.1772 -12.7505 -12.7505 -12.7503 -12.7503 -12.5156 -12.5156 -12.5154 -12.5154 -5.7582 -5.7582 -5.7579 -5.7579 -4.5482 -4.5481 -4.5477 -4.5476 -2.0584 -2.0584 -2.0560 -2.0560 -1.5287 -1.5287 -1.5258 -1.5257 1.7048 1.7048 1.7094 1.7095 2.5197 2.5197 2.5254 2.5254 3.4776 3.4776 3.4824 3.4824 4.3774 4.3774 4.3854 4.3854 5.4234 5.4234 5.4256 5.4256 5.8607 5.8607 5.8640 5.8640 6.5643 6.5643 6.5732 6.5733 6.8013 6.8013 6.8045 6.8045 14.7689 14.7689 14.7717 14.7717 17.0114 17.0115 17.0154 17.0154 17.3028 17.3031 17.3043 17.3046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1582 ( 3038 PWs) bands (ev): -16.4090 -16.4090 -16.4090 -16.4090 -15.1990 -15.1989 -15.1989 -15.1989 -12.7645 -12.7645 -12.7642 -12.7642 -12.5341 -12.5341 -12.5338 -12.5338 -5.7372 -5.7372 -5.7370 -5.7370 -4.4355 -4.4354 -4.4350 -4.4349 -2.0651 -2.0651 -2.0619 -2.0619 -1.6090 -1.6090 -1.6057 -1.6057 1.8282 1.8283 1.8333 1.8333 2.5338 2.5338 2.5414 2.5414 3.4709 3.4709 3.4767 3.4767 4.2717 4.2718 4.2785 4.2785 5.1595 5.1596 5.1636 5.1636 5.7306 5.7306 5.7344 5.7344 6.6735 6.6735 6.6799 6.6799 6.9324 6.9324 6.9356 6.9356 14.9735 14.9735 14.9763 14.9763 16.7384 16.7385 16.7420 16.7420 17.4894 17.4896 17.4918 17.4920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.3165 ( 3042 PWs) bands (ev): -16.3669 -16.3668 -16.3668 -16.3668 -15.2376 -15.2376 -15.2375 -15.2375 -12.7720 -12.7720 -12.7718 -12.7718 -12.5778 -12.5778 -12.5776 -12.5776 -5.6932 -5.6932 -5.6930 -5.6930 -4.2591 -4.2590 -4.2587 -4.2587 -2.0106 -2.0106 -2.0067 -2.0067 -1.8066 -1.8065 -1.8028 -1.8028 2.0030 2.0030 2.0060 2.0060 2.7611 2.7611 2.7680 2.7680 3.2557 3.2557 3.2615 3.2616 4.0672 4.0672 4.0699 4.0699 4.9244 4.9244 4.9264 4.9264 5.5014 5.5014 5.5054 5.5054 6.7843 6.7843 6.7865 6.7865 7.1072 7.1072 7.1087 7.1087 15.4929 15.4929 15.4958 15.4958 16.2055 16.2055 16.2089 16.2089 17.5767 17.5768 17.5787 17.5788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 3048 PWs) bands (ev): -15.9600 -15.9600 -15.9599 -15.9599 -15.7145 -15.7145 -15.7144 -15.7144 -12.7855 -12.7855 -12.7855 -12.7855 -12.5301 -12.5301 -12.5301 -12.5301 -5.3626 -5.3626 -5.3625 -5.3625 -4.9191 -4.9191 -4.9190 -4.9190 -1.8499 -1.8499 -1.8499 -1.8499 -1.3241 -1.3241 -1.3240 -1.3240 1.6876 1.6876 1.6876 1.6876 2.4409 2.4409 2.4409 2.4409 3.3759 3.3759 3.3759 3.3759 3.9397 3.9397 3.9397 3.9397 5.6454 5.6454 5.6454 5.6454 5.8396 5.8396 5.8396 5.8396 6.7133 6.7133 6.7133 6.7133 6.7552 6.7552 6.7552 6.7552 14.7002 14.7002 14.7003 14.7003 17.2226 17.2226 17.2230 17.2230 17.5541 17.5541 17.5543 17.5543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1582 ( 3060 PWs) bands (ev): -15.9281 -15.9280 -15.9280 -15.9279 -15.7275 -15.7274 -15.7274 -15.7273 -12.7929 -12.7929 -12.7926 -12.7926 -12.5843 -12.5843 -12.5841 -12.5841 -5.2474 -5.2474 -5.2471 -5.2470 -4.8734 -4.8732 -4.8727 -4.8725 -1.8710 -1.8710 -1.8685 -1.8685 -1.4284 -1.4284 -1.4263 -1.4262 1.8246 1.8246 1.8269 1.8269 2.4820 2.4820 2.4892 2.4892 3.3459 3.3459 3.3508 3.3509 3.8386 3.8386 3.8392 3.8392 5.4227 5.4228 5.4267 5.4267 5.6089 5.6089 5.6107 5.6107 6.8625 6.8625 6.8660 6.8660 6.8851 6.8851 6.8866 6.8866 14.9439 14.9439 14.9440 14.9441 16.9817 16.9820 16.9831 16.9834 17.7580 17.7582 17.7591 17.7593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.3165 ( 3044 PWs) bands (ev): -15.8513 -15.8512 -15.8511 -15.8510 -15.7734 -15.7733 -15.7732 -15.7731 -12.7783 -12.7783 -12.7779 -12.7778 -12.6974 -12.6974 -12.6970 -12.6970 -5.0038 -5.0037 -5.0030 -5.0029 -4.8499 -4.8498 -4.8489 -4.8488 -1.8436 -1.8436 -1.8397 -1.8397 -1.6626 -1.6625 -1.6589 -1.6589 2.1609 2.1609 2.1664 2.1664 2.4576 2.4577 2.4675 2.4675 3.3620 3.3620 3.3684 3.3685 3.5877 3.5877 3.5901 3.5901 5.1824 5.1824 5.1854 5.1854 5.2698 5.2699 5.2703 5.2703 7.0309 7.0309 7.0332 7.0332 7.0352 7.0352 7.0358 7.0358 15.5723 15.5723 15.5724 15.5725 16.3435 16.3437 16.3446 16.3448 18.1583 18.1586 18.1614 18.1617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.1667 0.0000 ( 3050 PWs) bands (ev): -17.7497 -17.7497 -15.7938 -15.7937 -15.7340 -15.7339 -13.1989 -13.1988 -12.5654 -12.5651 -12.5585 -12.5582 -12.4152 -12.4149 -12.3193 -12.3190 -8.0586 -8.0586 -4.9252 -4.9249 -4.9236 -4.9228 -3.4555 -3.4554 -3.2187 -3.2171 -2.7186 -2.7166 -2.1823 -2.1786 -1.8905 -1.8862 1.7494 1.7598 1.9808 1.9919 2.2119 2.2167 3.3878 3.3886 3.5542 3.5619 4.6471 4.6501 5.1739 5.1831 5.1914 5.1942 5.2907 5.2990 5.4515 5.4523 5.6586 5.6592 5.7390 5.7460 6.2191 6.2203 6.2627 6.2788 6.5056 6.5098 7.3283 7.3311 14.1441 14.1446 14.8074 14.8105 16.0541 16.0551 16.1020 16.1032 16.5480 16.5484 17.6165 17.6254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.1667-0.1582 ( 3051 PWs) bands (ev): -17.6527 -17.6526 -16.3825 -16.3823 -15.1158 -15.1156 -13.3739 -13.3738 -12.6488 -12.6486 -12.4963 -12.4960 -12.4231 -12.4227 -12.3035 -12.3032 -7.8270 -7.8269 -5.6713 -5.6711 -4.3016 -4.3012 -3.5499 -3.5489 -3.0462 -3.0456 -2.6951 -2.6935 -2.3121 -2.3084 -1.9466 -1.9427 1.8186 1.8230 2.1571 2.1624 2.4772 2.4844 3.4076 3.4147 3.6027 3.6092 4.4485 4.4506 4.9058 4.9103 5.1081 5.1132 5.2702 5.2759 5.3538 5.3622 5.6765 5.6854 5.9075 5.9122 6.0430 6.0461 6.1645 6.1730 6.4707 6.4741 7.3173 7.3206 14.0558 14.0566 15.1223 15.1237 15.6777 15.6813 16.1455 16.1469 16.9552 16.9604 17.3894 17.3958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.1667-0.3165 ( 3045 PWs) bands (ev): -17.3712 -17.3711 -16.9335 -16.9334 -14.4639 -14.4636 -13.8477 -13.8474 -12.6496 -12.6492 -12.5646 -12.5643 -12.3571 -12.3570 -12.3025 -12.3024 -7.2382 -7.2381 -6.4745 -6.4745 -3.8575 -3.8574 -3.6349 -3.6343 -2.8856 -2.8832 -2.6642 -2.6614 -2.4277 -2.4247 -2.1474 -2.1438 2.1985 2.2016 2.4407 2.4437 2.8955 2.9026 3.1249 3.1258 4.0264 4.0327 4.1761 4.1778 4.4639 4.4706 4.7711 4.7743 5.1216 5.1301 5.1929 5.1978 5.6951 5.7025 5.7114 5.7216 5.9486 5.9506 6.1253 6.1302 6.7597 6.7662 7.1453 7.1500 14.2342 14.2351 14.7365 14.7383 16.0362 16.0387 16.2333 16.2339 16.9705 16.9766 17.0441 17.0495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.3333-0.0000 ( 3052 PWs) bands (ev): -17.3737 -17.3737 -16.2165 -16.2165 -15.3397 -15.3396 -13.9040 -13.9039 -12.6710 -12.6707 -12.5899 -12.5894 -12.4666 -12.4664 -12.4033 -12.4030 -7.2341 -7.2340 -5.5278 -5.5276 -4.3324 -4.3318 -3.7377 -3.7374 -2.8480 -2.8457 -2.3557 -2.3520 -2.2153 -2.2121 -1.8158 -1.8110 1.7213 1.7292 2.0255 2.0296 2.0833 2.0915 3.3035 3.3057 3.6183 3.6244 4.1777 4.1791 4.8278 4.8341 5.1211 5.1237 5.2793 5.2898 5.3385 5.3411 5.5862 5.5877 5.9237 5.9257 6.1336 6.1380 6.4908 6.5027 6.6071 6.6087 7.0436 7.0491 14.4442 14.4451 15.6043 15.6070 15.7141 15.7162 16.4431 16.4450 16.6816 16.6874 17.4169 17.4212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.3333-0.1582 ( 3046 PWs) bands (ev): -17.2928 -17.2927 -16.3941 -16.3940 -15.1661 -15.1659 -14.0507 -14.0506 -12.7048 -12.7046 -12.5379 -12.5376 -12.4407 -12.4403 -12.3984 -12.3979 -7.1155 -7.1154 -5.8086 -5.8084 -4.1149 -4.1144 -3.6872 -3.6866 -2.7317 -2.7289 -2.4046 -2.4009 -2.2773 -2.2746 -1.8613 -1.8571 1.7205 1.7250 2.1490 2.1537 2.3808 2.3868 3.2339 3.2403 3.5638 3.5684 4.1675 4.1685 4.5869 4.5917 4.9603 4.9650 5.0962 5.1023 5.3125 5.3188 5.5727 5.5748 5.7779 5.7818 6.3234 6.3274 6.3688 6.3772 6.6571 6.6599 7.1476 7.1520 14.5761 14.5771 15.4563 15.4578 15.7511 15.7550 16.3911 16.3923 16.9494 16.9547 17.3513 17.3543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.3333-0.3165 ( 3044 PWs) bands (ev): -17.0648 -17.0647 -16.7364 -16.7363 -14.8077 -14.8075 -14.4011 -14.4009 -12.6736 -12.6734 -12.5839 -12.5838 -12.3837 -12.3836 -12.3679 -12.3676 -6.7857 -6.7857 -6.3146 -6.3146 -3.7979 -3.7975 -3.6433 -3.6431 -2.5625 -2.5610 -2.4491 -2.4469 -2.3046 -2.3021 -2.0403 -2.0365 1.9682 1.9716 2.3533 2.3556 2.8036 2.8086 2.9208 2.9260 3.7641 3.7693 3.9230 3.9264 4.1908 4.1934 4.5244 4.5271 5.0997 5.1043 5.2006 5.2031 5.5173 5.5227 5.6514 5.6586 6.2394 6.2426 6.3128 6.3150 6.9713 6.9758 7.1722 7.1763 14.9113 14.9128 15.2346 15.2365 15.8625 15.8653 16.1533 16.1539 16.9978 17.0037 17.2023 17.2066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3333 0.0000 ( 3028 PWs) bands (ev): -16.9946 -16.9946 -15.8983 -15.8983 -15.7148 -15.7147 -14.4708 -14.4707 -12.7426 -12.7423 -12.7009 -12.7007 -12.5257 -12.5255 -12.4635 -12.4634 -6.5238 -6.5236 -5.1170 -5.1168 -4.8660 -4.8652 -4.1939 -4.1937 -2.4032 -2.4012 -2.0650 -2.0612 -1.8060 -1.8040 -1.5948 -1.5902 1.6706 1.6787 1.7612 1.7614 2.0899 2.1013 3.1432 3.1466 3.5582 3.5647 3.8987 3.8992 4.4935 4.4943 4.6893 4.6902 5.1496 5.1501 5.5333 5.5383 5.5825 5.5827 6.0655 6.0680 6.4216 6.4328 6.4402 6.4421 6.6457 6.6484 6.9623 6.9655 14.4258 14.4264 15.2911 15.2925 16.4162 16.4197 16.6295 16.6301 17.3084 17.3128 17.5778 17.5795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3333-0.1582 ( 3041 PWs) bands (ev): -16.9248 -16.9248 -16.1417 -16.1416 -15.4638 -15.4637 -14.5620 -14.5619 -12.7967 -12.7965 -12.6787 -12.6784 -12.5004 -12.5001 -12.4901 -12.4898 -6.4156 -6.4154 -5.4446 -5.4444 -4.5185 -4.5180 -4.1049 -4.1046 -2.3493 -2.3465 -2.1057 -2.1017 -1.8917 -1.8896 -1.6509 -1.6467 1.6577 1.6628 1.9339 1.9360 2.3835 2.3908 2.9557 2.9619 3.4807 3.4848 3.9455 3.9499 4.4182 4.4197 4.5168 4.5198 4.9820 4.9852 5.1763 5.1777 5.6439 5.6483 5.8481 5.8523 6.4796 6.4847 6.5882 6.5927 6.7594 6.7642 7.0787 7.0817 14.6513 14.6523 15.3605 15.3615 16.1651 16.1671 16.7200 16.7236 17.2572 17.2641 17.7098 17.7114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3333-0.3165 ( 3045 PWs) bands (ev): -16.7303 -16.7302 -16.4517 -16.4516 -15.1283 -15.1281 -14.8050 -14.8048 -12.8045 -12.8043 -12.7324 -12.7323 -12.5027 -12.5026 -12.4784 -12.4783 -6.1458 -6.1456 -5.8106 -5.8105 -4.1616 -4.1612 -4.0096 -4.0095 -2.2222 -2.2200 -2.1158 -2.1131 -2.0319 -2.0318 -1.8394 -1.8354 1.8579 1.8609 2.2246 2.2268 2.6471 2.6522 2.8768 2.8822 3.3789 3.3837 3.6899 3.6979 4.1040 4.1062 4.3412 4.3446 4.8974 4.8998 4.9273 4.9308 5.4432 5.4458 5.6315 5.6365 6.5765 6.5787 6.6397 6.6426 7.0457 7.0505 7.1683 7.1718 15.2177 15.2193 15.6006 15.6012 15.8061 15.8073 16.2289 16.2301 17.2514 17.2557 17.5115 17.5140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.1318 ev ! total energy = -308.40581603 Ry Harris-Foulkes estimate = -308.40581604 Ry estimated scf accuracy < 8.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -69.65338333 Ry hartree contribution = 76.71475377 Ry xc contribution = -78.97646726 Ry ewald contribution = -236.49071921 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 19 iterations Writing output data file CO2.save init_run : 5.82s CPU 3.05s WALL ( 1 calls) electrons : 282.60s CPU 149.36s WALL ( 1 calls) Called by init_run: wfcinit : 5.33s CPU 2.78s WALL ( 1 calls) potinit : 0.20s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 248.89s CPU 131.45s WALL ( 19 calls) sum_band : 32.80s CPU 17.42s WALL ( 19 calls) v_of_rho : 0.24s CPU 0.12s WALL ( 20 calls) v_h : 0.01s CPU 0.01s WALL ( 20 calls) v_xc : 0.23s CPU 0.11s WALL ( 20 calls) newd : 0.52s CPU 0.27s WALL ( 20 calls) mix_rho : 0.12s CPU 0.06s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.24s WALL ( 1521 calls) cegterg : 245.56s CPU 129.73s WALL ( 741 calls) Called by sum_band: sum_band:bec : 2.70s CPU 1.36s WALL ( 741 calls) addusdens : 0.27s CPU 0.13s WALL ( 19 calls) Called by *egterg: h_psi : 150.56s CPU 80.25s WALL ( 2403 calls) s_psi : 7.98s CPU 4.05s WALL ( 2403 calls) g_psi : 0.22s CPU 0.10s WALL ( 1623 calls) cdiaghg : 67.85s CPU 35.46s WALL ( 2364 calls) cegterg:over : 9.13s CPU 4.73s WALL ( 1623 calls) cegterg:upda : 5.48s CPU 2.82s WALL ( 1623 calls) cegterg:last : 2.77s CPU 1.52s WALL ( 802 calls) cdiaghg:chol : 3.89s CPU 2.01s WALL ( 2364 calls) cdiaghg:inve : 2.27s CPU 1.23s WALL ( 2364 calls) cdiaghg:para : 4.22s CPU 2.31s WALL ( 4728 calls) Called by h_psi: h_psi:vloc : 129.55s CPU 69.46s WALL ( 2403 calls) h_psi:vnl : 20.67s CPU 10.63s WALL ( 2403 calls) add_vuspsi : 10.57s CPU 5.35s WALL ( 2403 calls) General routines calbec : 13.41s CPU 7.03s WALL ( 3144 calls) fft : 0.42s CPU 0.21s WALL ( 604 calls) ffts : 0.09s CPU 0.05s WALL ( 156 calls) fftw : 146.76s CPU 78.61s WALL ( 720656 calls) interpolate : 0.16s CPU 0.09s WALL ( 156 calls) Parallel routines fft_scatter : 66.04s CPU 35.07s WALL ( 721416 calls) PWSCF : 4m51.55s CPU 2m37.26s WALL This run was terminated on: 15:43:50 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=