Program PWSCF v.5.4.0 starts on 12Feb2017 at 3:11:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & 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 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized 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 72 72 20 5246 5246 760 Max 73 73 21 5259 5259 763 Sum 2609 2609 725 188989 188989 27421 bravais-lattice index = 14 lattice parameter (alat) = 8.9327 a.u. unit-cell volume = 1339.0003 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 8.932735 celldm(2)= 1.000000 celldm(3)= 1.878570 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 1.878570 ) 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 0.532320 ) 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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. # 3 for Re read from file: /users/gautes/Pseudo/Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 151eeb7d95de718c8ba0a4937714e2a1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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) F 7.00 18.99840 F( 1.00) Re 15.00 186.20700 Re( 1.00) Li 3.00 6.94100 Li( 1.00) 8 Sym. Ops. (no inversion) found ( 4 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 5) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 6) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E 2S4 -2S4 C2 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 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 2S4 7 8 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -7 -8 inv. 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2' -2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2s_d -2s_d 5 -5 6 -6 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1774399), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1774399), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1774399), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1774399), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1774399), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1774399), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1774399), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1774399), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1774399), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1774399), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 188989 G-vectors FFT dimensions: ( 60, 60, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.86 Mb ( 1338, 140) NL pseudopotentials 2.69 Mb ( 669, 264) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.04 Mb ( 5248) G-vector shells 0.02 Mb ( 2445) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 11.43 Mb ( 1338, 560) Each subspace H/S matrix 0.30 Mb ( 140, 140) Each matrix 1.13 Mb ( 264, 2, 140) Arrays for rho mixing 1.76 Mb ( 14400, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 115.99015, renormalised to 116.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 11.3 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 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 33.6 secs total energy = -903.31778962 Ry Harris-Foulkes estimate = -907.95898691 Ry estimated scf accuracy < 5.76291625 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-03, avg # of iterations = 3.0 total cpu time spent up to now is 62.1 secs total energy = -899.39970027 Ry Harris-Foulkes estimate = -914.14694364 Ry estimated scf accuracy < 51.53331334 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-03, avg # of iterations = 3.3 total cpu time spent up to now is 90.4 secs total energy = -905.78668444 Ry Harris-Foulkes estimate = -907.62077166 Ry estimated scf accuracy < 6.38125510 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-03, avg # of iterations = 2.5 total cpu time spent up to now is 110.3 secs total energy = -906.73399936 Ry Harris-Foulkes estimate = -906.80761688 Ry estimated scf accuracy < 0.29521114 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-04, avg # of iterations = 3.5 total cpu time spent up to now is 133.5 secs total energy = -906.75838642 Ry Harris-Foulkes estimate = -906.77562803 Ry estimated scf accuracy < 0.07385493 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-05, avg # of iterations = 1.2 total cpu time spent up to now is 152.0 secs total energy = -906.75290349 Ry Harris-Foulkes estimate = -906.76360931 Ry estimated scf accuracy < 0.02735909 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-05, avg # of iterations = 3.1 total cpu time spent up to now is 176.6 secs total energy = -906.75802716 Ry Harris-Foulkes estimate = -906.75902335 Ry estimated scf accuracy < 0.00330735 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-06, avg # of iterations = 2.1 total cpu time spent up to now is 196.6 secs total energy = -906.75790160 Ry Harris-Foulkes estimate = -906.75837464 Ry estimated scf accuracy < 0.00094475 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-07, avg # of iterations = 3.0 total cpu time spent up to now is 222.2 secs total energy = -906.75818277 Ry Harris-Foulkes estimate = -906.75826720 Ry estimated scf accuracy < 0.00024130 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-07, avg # of iterations = 3.0 total cpu time spent up to now is 242.4 secs total energy = -906.75820321 Ry Harris-Foulkes estimate = -906.75820780 Ry estimated scf accuracy < 0.00001011 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-09, avg # of iterations = 3.0 total cpu time spent up to now is 270.4 secs total energy = -906.75821458 Ry Harris-Foulkes estimate = -906.75821629 Ry estimated scf accuracy < 0.00000485 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-09, avg # of iterations = 2.0 total cpu time spent up to now is 290.0 secs total energy = -906.75821446 Ry Harris-Foulkes estimate = -906.75821484 Ry estimated scf accuracy < 0.00000075 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.48E-10, avg # of iterations = 3.0 total cpu time spent up to now is 317.0 secs total energy = -906.75821497 Ry Harris-Foulkes estimate = -906.75821505 Ry estimated scf accuracy < 0.00000029 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-10, avg # of iterations = 1.0 total cpu time spent up to now is 335.5 secs total energy = -906.75821491 Ry Harris-Foulkes estimate = -906.75821497 Ry estimated scf accuracy < 0.00000013 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-10, avg # of iterations = 3.0 total cpu time spent up to now is 361.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23639 PWs) bands (ev): -78.2469 -78.2469 -78.2469 -78.2469 -48.1998 -48.1998 -48.1998 -48.1998 -39.4891 -39.4891 -39.4861 -39.4861 -37.4129 -37.4129 -37.4128 -37.4128 -37.3686 -37.3686 -37.3683 -37.3683 -19.7785 -19.7785 -19.7603 -19.7603 -19.0182 -19.0182 -19.0120 -19.0120 -18.6438 -18.6438 -18.4711 -18.4711 -18.3002 -18.3002 -18.2966 -18.2966 -14.1076 -14.1076 -13.9074 -13.9074 -13.7138 -13.7138 -13.6482 -13.6482 -3.5012 -3.5012 -3.4612 -3.4612 -2.7441 -2.7441 -2.5887 -2.5887 -2.4679 -2.4679 -2.2693 -2.2693 -2.2324 -2.2324 -2.1278 -2.1278 -1.8569 -1.8569 -1.8300 -1.8300 -1.7725 -1.7725 -1.2404 -1.2404 -0.8940 -0.8940 -0.8812 -0.8812 -0.3085 -0.3085 -0.2678 -0.2678 -0.1781 -0.1781 -0.1708 -0.1708 0.2908 0.2908 0.3682 0.3682 0.4417 0.4417 0.6029 0.6029 0.6710 0.6710 0.7717 0.7717 0.8034 0.8034 1.0446 1.0446 1.1019 1.1019 1.1768 1.1768 1.2477 1.2477 1.2638 1.2638 1.3171 1.3171 1.3338 1.3338 1.3466 1.3466 1.5576 1.5576 2.3636 2.3636 2.3692 2.3692 5.7906 5.7906 6.0793 6.0793 6.2492 6.2492 6.3544 6.3544 7.0135 7.0135 7.1824 7.1824 9.4869 9.4869 9.7530 9.7530 10.7831 10.7831 11.5477 11.5477 11.5539 11.5539 13.1891 13.1891 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.1774 ( 23702 PWs) bands (ev): -78.2469 -78.2469 -78.2469 -78.2469 -48.1998 -48.1998 -48.1998 -48.1998 -39.4891 -39.4891 -39.4862 -39.4862 -37.4129 -37.4129 -37.4128 -37.4128 -37.3686 -37.3686 -37.3683 -37.3683 -19.7766 -19.7766 -19.7621 -19.7621 -19.0177 -19.0177 -19.0127 -19.0127 -18.6437 -18.6437 -18.4715 -18.4715 -18.3002 -18.3002 -18.2964 -18.2964 -14.1038 -14.1038 -13.9095 -13.9095 -13.7132 -13.7132 -13.6507 -13.6507 -3.5067 -3.5067 -3.4568 -3.4568 -2.7107 -2.7107 -2.6262 -2.6262 -2.3910 -2.3910 -2.2198 -2.2198 -2.1663 -2.1663 -2.1430 -2.1430 -1.9492 -1.9492 -1.9423 -1.9423 -1.7214 -1.7214 -1.4141 -1.4141 -0.9327 -0.9327 -0.8865 -0.8865 -0.2591 -0.2591 -0.1873 -0.1873 -0.1660 -0.1660 -0.1549 -0.1549 0.3830 0.3830 0.4191 0.4191 0.5205 0.5205 0.6420 0.6420 0.6911 0.6911 0.8409 0.8409 0.8888 0.8888 0.9415 0.9415 0.9882 0.9882 1.1405 1.1405 1.1782 1.1782 1.1835 1.1835 1.3051 1.3051 1.3146 1.3146 1.4238 1.4238 1.5326 1.5326 2.3487 2.3487 2.3544 2.3544 5.8173 5.8173 6.0733 6.0733 6.2478 6.2478 6.3417 6.3417 7.0151 7.0151 7.1673 7.1673 9.5339 9.5339 9.7281 9.7281 11.0853 11.0853 11.5092 11.5092 11.5445 11.5445 12.1942 12.1942 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 23693 PWs) bands (ev): -78.2469 -78.2469 -78.2469 -78.2469 -48.1999 -48.1998 -48.1998 -48.1998 -39.4889 -39.4889 -39.4864 -39.4863 -37.4131 -37.4130 -37.4130 -37.4129 -37.3687 -37.3686 -37.3684 -37.3684 -19.7603 -19.7591 -19.7441 -19.7427 -19.0362 -19.0314 -19.0282 -19.0276 -18.6413 -18.6299 -18.4889 -18.4887 -18.3016 -18.2985 -18.2970 -18.2937 -14.1130 -14.0688 -13.9281 -13.9052 -13.7350 -13.6929 -13.6680 -13.6424 -3.4299 -3.4296 -3.4050 -3.4008 -2.6943 -2.6589 -2.5722 -2.5412 -2.5216 -2.4054 -2.3612 -2.2689 -2.2403 -2.1968 -2.1760 -2.1429 -1.9965 -1.9512 -1.8611 -1.8576 -1.7442 -1.7380 -1.2991 -1.2883 -0.9707 -0.9503 -0.9500 -0.9360 -0.2665 -0.2654 -0.2353 -0.2299 -0.1338 -0.1293 -0.1066 -0.0962 0.2238 0.2792 0.3840 0.3925 0.4863 0.5050 0.6012 0.6080 0.6476 0.6509 0.7196 0.7369 0.8217 0.8225 0.9840 1.0340 1.1115 1.1147 1.1368 1.1691 1.1731 1.1965 1.2309 1.2665 1.2839 1.2936 1.3295 1.3367 1.3806 1.3896 1.5176 1.5395 2.3661 2.3667 2.3706 2.3728 5.7623 5.8616 6.0353 6.0639 6.1564 6.2403 6.3517 6.3724 7.0165 7.0489 7.1644 7.1929 9.6221 9.6227 9.8489 9.8717 10.9768 10.9887 11.5070 11.5076 11.5222 11.5335 13.2508 13.2636 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.1774 ( 23670 PWs) bands (ev): -78.2469 -78.2469 -78.2469 -78.2469 -48.1998 -48.1998 -48.1998 -48.1998 -39.4889 -39.4889 -39.4863 -39.4863 -37.4130 -37.4130 -37.4130 -37.4129 -37.3687 -37.3686 -37.3684 -37.3684 -19.7588 -19.7575 -19.7455 -19.7443 -19.0359 -19.0311 -19.0285 -19.0280 -18.6412 -18.6300 -18.4892 -18.4892 -18.3016 -18.2984 -18.2968 -18.2935 -14.1105 -14.0651 -13.9305 -13.9066 -13.7351 -13.6914 -13.6707 -13.6436 -3.4389 -3.4377 -3.3970 -3.3920 -2.6668 -2.6309 -2.5856 -2.5594 -2.4864 -2.3748 -2.3273 -2.2976 -2.2286 -2.2025 -2.1360 -2.1190 -2.0948 -1.9926 -1.9268 -1.9096 -1.6634 -1.6517 -1.3954 -1.3884 -1.0056 -0.9762 -0.9453 -0.9420 -0.2690 -0.2513 -0.1950 -0.1675 -0.1420 -0.1206 -0.0892 -0.0875 0.2799 0.3436 0.3556 0.3746 0.5212 0.5584 0.6188 0.6301 0.6413 0.6674 0.7672 0.8388 0.8792 0.9036 0.9299 0.9985 1.0148 1.0276 1.0537 1.1255 1.1412 1.1646 1.2053 1.2469 1.2942 1.3166 1.3410 1.3516 1.4059 1.4130 1.5028 1.5353 2.3495 2.3516 2.3576 2.3615 5.7722 5.8834 6.0427 6.0561 6.1559 6.2457 6.3331 6.3641 7.0244 7.0467 7.1471 7.1827 9.6479 9.6579 9.8217 9.8371 11.1522 11.2012 11.4433 11.4527 11.6168 11.6461 12.4195 12.4331 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 23639 PWs) bands (ev): -78.2469 -78.2469 -78.2469 -78.2469 -48.1999 -48.1999 -48.1999 -48.1998 -39.4884 -39.4884 -39.4869 -39.4869 -37.4133 -37.4132 -37.4132 -37.4131 -37.3688 -37.3686 -37.3686 -37.3685 -19.7192 -19.7180 -19.7091 -19.7076 -19.0681 -19.0633 -19.0622 -19.0612 -18.6211 -18.6066 -18.5341 -18.5301 -18.3011 -18.2966 -18.2963 -18.2902 -14.0837 -14.0100 -13.9722 -13.9180 -13.7468 -13.7016 -13.6736 -13.6458 -3.2924 -3.2843 -3.2786 -3.2769 -2.6649 -2.5979 -2.5480 -2.4873 -2.4765 -2.4585 -2.3402 -2.3027 -2.2615 -2.2101 -2.1237 -2.1195 -2.0360 -2.0030 -1.9020 -1.8995 -1.6735 -1.6642 -1.4302 -1.4101 -1.1610 -1.1291 -1.1223 -1.1193 -0.3027 -0.2701 -0.2212 -0.2088 -0.1928 -0.1822 -0.0899 -0.0560 0.2522 0.2933 0.3574 0.3713 0.5736 0.5927 0.6313 0.6528 0.7133 0.7154 0.8108 0.8124 0.8431 0.8450 0.9607 0.9966 1.0478 1.0514 1.1015 1.1126 1.1695 1.1889 1.2229 1.2358 1.2576 1.2635 1.3018 1.3063 1.3891 1.4308 1.4480 1.4576 2.3721 2.3740 2.3752 2.3780 5.7744 5.8997 5.9470 5.9790 6.1021 6.2531 6.3064 6.3557 7.0648 7.0823 7.1424 7.1743 9.8904 9.8990 10.0065 10.0360 11.3578 11.3991 11.4543 11.4698 11.6841 11.7168 13.3436 13.3524 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.1774 ( 23640 PWs) bands (ev): -78.2469 -78.2469 -78.2469 -78.2469 -48.1999 -48.1999 -48.1999 -48.1999 -39.4884 -39.4884 -39.4869 -39.4869 -37.4133 -37.4132 -37.4132 -37.4131 -37.3687 -37.3686 -37.3686 -37.3685 -19.7184 -19.7172 -19.7099 -19.7085 -19.0680 -19.0632 -19.0628 -19.0606 -18.6211 -18.6069 -18.5343 -18.5305 -18.3010 -18.2964 -18.2961 -18.2899 -14.0833 -14.0078 -13.9744 -13.9186 -13.7471 -13.7036 -13.6714 -13.6454 -3.2985 -3.2946 -3.2728 -3.2602 -2.6352 -2.6110 -2.5721 -2.5227 -2.4733 -2.4464 -2.4060 -2.3417 -2.2702 -2.2332 -2.1799 -2.1598 -1.9954 -1.9496 -1.8719 -1.8520 -1.5793 -1.5482 -1.4331 -1.4105 -1.1737 -1.1127 -1.0934 -1.0779 -0.2991 -0.2870 -0.2518 -0.2126 -0.1978 -0.1889 -0.1460 -0.1323 0.2261 0.2693 0.2834 0.3018 0.4926 0.5683 0.6057 0.6816 0.7025 0.7053 0.7322 0.7613 0.9238 0.9643 1.0030 1.0366 1.0949 1.1046 1.1074 1.1263 1.1335 1.1877 1.2111 1.2187 1.2693 1.2891 1.2988 1.3187 1.4014 1.4300 1.4763 1.5339 2.3563 2.3580 2.3672 2.3712 5.7552 5.9065 5.9185 6.0002 6.1132 6.2674 6.2928 6.3606 7.0726 7.0771 7.1269 7.1710 9.8955 9.8999 9.9980 10.0155 11.2406 11.3061 11.3502 11.3682 12.0958 12.1397 12.9423 12.9684 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 23612 PWs) bands (ev): -78.2469 -78.2469 -78.2469 -78.2469 -48.1999 -48.1999 -48.1999 -48.1999 -39.4876 -39.4876 -39.4876 -39.4876 -37.4134 -37.4134 -37.4132 -37.4132 -37.3687 -37.3687 -37.3686 -37.3686 -19.6931 -19.6931 -19.6929 -19.6929 -19.0826 -19.0826 -19.0796 -19.0796 -18.5841 -18.5841 -18.5739 -18.5739 -18.2982 -18.2982 -18.2919 -18.2919 -14.0305 -14.0305 -13.9533 -13.9533 -13.7347 -13.7347 -13.6569 -13.6569 -3.2203 -3.2203 -3.2133 -3.2133 -2.6435 -2.6435 -2.5232 -2.5232 -2.4582 -2.4582 -2.3738 -2.3738 -2.1535 -2.1535 -2.1241 -2.1241 -1.9005 -1.9005 -1.8937 -1.8937 -1.5664 -1.5664 -1.5462 -1.5462 -1.2672 -1.2672 -1.2476 -1.2476 -0.3816 -0.3816 -0.3540 -0.3540 -0.1597 -0.1597 -0.1303 -0.1303 0.3329 0.3329 0.3614 0.3614 0.6606 0.6606 0.6618 0.6618 0.8038 0.8038 0.8092 0.8092 0.9486 0.9486 1.0038 1.0038 1.0296 1.0296 1.0835 1.0835 1.1883 1.1883 1.2188 1.2188 1.2324 1.2324 1.2482 1.2482 1.3735 1.3735 1.4414 1.4414 2.3757 2.3757 2.3787 2.3787 5.8306 5.8306 5.9076 5.9076 6.2052 6.2052 6.3037 6.3037 7.1126 7.1126 7.1254 7.1254 10.0453 10.0453 10.0669 10.0669 11.4019 11.4019 11.4050 11.4050 12.6179 12.6179 12.6319 12.6319 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.1774 ( 23606 PWs) bands (ev): -78.2469 -78.2469 -78.2469 -78.2469 -48.1999 -48.1999 -48.1999 -48.1999 -39.4876 -39.4876 -39.4876 -39.4876 -37.4134 -37.4134 -37.4132 -37.4132 -37.3687 -37.3687 -37.3686 -37.3686 -19.6931 -19.6931 -19.6929 -19.6929 -19.0829 -19.0829 -19.0792 -19.0792 -18.5841 -18.5841 -18.5743 -18.5743 -18.2982 -18.2982 -18.2916 -18.2916 -14.0319 -14.0319 -13.9528 -13.9528 -13.7355 -13.7355 -13.6551 -13.6551 -3.2206 -3.2206 -3.2085 -3.2085 -2.6580 -2.6580 -2.5621 -2.5621 -2.4716 -2.4716 -2.4175 -2.4175 -2.1646 -2.1646 -2.1495 -2.1495 -1.8528 -1.8528 -1.8210 -1.8210 -1.5537 -1.5537 -1.4770 -1.4770 -1.2333 -1.2333 -1.1560 -1.1560 -0.3789 -0.3789 -0.3469 -0.3469 -0.2400 -0.2400 -0.2115 -0.2115 0.2408 0.2408 0.2678 0.2678 0.5165 0.5165 0.6404 0.6404 0.7887 0.7887 0.8142 0.8142 1.0361 1.0361 1.0768 1.0768 1.0910 1.0910 1.1319 1.1319 1.1790 1.1790 1.2029 1.2029 1.2395 1.2395 1.2605 1.2605 1.4056 1.4056 1.5061 1.5061 2.3660 2.3660 2.3685 2.3685 5.7956 5.7956 5.9203 5.9203 6.2024 6.2024 6.3233 6.3233 7.1007 7.1007 7.1298 7.1298 10.0463 10.0463 10.0576 10.0576 11.2900 11.2900 11.3317 11.3317 12.9128 12.9128 12.9649 12.9649 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 23627 PWs) bands (ev): -78.2469 -78.2469 -78.2469 -78.2469 -48.1999 -48.1999 -48.1998 -48.1998 -39.4887 -39.4887 -39.4865 -39.4865 -37.4132 -37.4131 -37.4131 -37.4130 -37.3687 -37.3686 -37.3685 -37.3684 -19.7524 -19.7501 -19.7253 -19.7206 -19.0645 -19.0545 -19.0248 -19.0246 -18.6352 -18.6205 -18.5024 -18.4992 -18.3071 -18.3066 -18.2932 -18.2926 -14.1048 -14.0467 -13.9343 -13.9128 -13.7437 -13.6888 -13.6744 -13.6474 -3.4830 -3.4791 -3.2773 -3.2729 -2.6587 -2.5876 -2.5777 -2.4679 -2.4679 -2.4502 -2.3565 -2.3185 -2.2828 -2.2206 -2.2012 -2.1101 -2.1084 -2.0026 -1.8830 -1.8468 -1.7261 -1.7150 -1.3331 -1.3291 -1.0643 -1.0640 -0.8840 -0.8820 -0.3180 -0.2632 -0.1770 -0.1657 -0.1030 -0.0987 -0.0977 -0.0435 0.1909 0.2527 0.3994 0.4097 0.4737 0.4766 0.5614 0.5682 0.6688 0.6742 0.7506 0.7546 0.8042 0.8091 0.9256 1.0358 1.0994 1.1125 1.1166 1.1341 1.1690 1.1937 1.2012 1.2379 1.2694 1.2861 1.3454 1.3537 1.3861 1.4100 1.5072 1.5304 2.3648 2.3651 2.3799 2.3836 5.7548 5.8910 5.9626 6.0865 6.1059 6.2293 6.3675 6.3892 7.0241 7.0667 7.1517 7.1904 9.6429 9.6432 9.9587 9.9848 11.1658 11.2042 11.4737 11.4857 11.5341 11.5349 13.3313 13.3530 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.1774 ( 23662 PWs) bands (ev): -78.2469 -78.2469 -78.2469 -78.2469 -48.1999 -48.1999 -48.1998 -48.1998 -39.4888 -39.4887 -39.4865 -39.4865 -37.4131 -37.4131 -37.4131 -37.4130 -37.3687 -37.3686 -37.3685 -37.3684 -19.7517 -19.7494 -19.7260 -19.7212 -19.0644 -19.0544 -19.0249 -19.0247 -18.6352 -18.6206 -18.5028 -18.4994 -18.3070 -18.3065 -18.2930 -18.2925 -14.1031 -14.0436 -13.9365 -13.9138 -13.7439 -13.6880 -13.6759 -13.6481 -3.4862 -3.4817 -3.2731 -3.2695 -2.6315 -2.5693 -2.5363 -2.4877 -2.4847 -2.4156 -2.3900 -2.3332 -2.2764 -2.2107 -2.1806 -2.1576 -2.1028 -1.9803 -1.9710 -1.9366 -1.6377 -1.6158 -1.3938 -1.3918 -1.0727 -1.0540 -0.9059 -0.8968 -0.2794 -0.2463 -0.2053 -0.2019 -0.1035 -0.0996 -0.0641 -0.0171 0.2421 0.2930 0.3728 0.3775 0.5368 0.5428 0.5746 0.5770 0.6173 0.6310 0.7562 0.8291 0.8584 0.8626 0.9263 1.0032 1.0445 1.0519 1.0828 1.1106 1.1225 1.1747 1.2097 1.2257 1.2998 1.3082 1.3633 1.3671 1.3876 1.4168 1.4985 1.5212 2.3519 2.3524 2.3699 2.3741 5.7586 5.8982 5.9692 6.0890 6.1099 6.2365 6.3550 6.3777 7.0315 7.0637 7.1367 7.1828 9.6588 9.6637 9.9382 9.9591 11.1666 11.2155 11.5038 11.5134 11.7147 11.7480 12.6103 12.6160 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 23614 PWs) bands (ev): -78.2469 -78.2469 -78.2469 -78.2469 -48.1999 -48.1999 -48.1999 -48.1999 -39.4883 -39.4883 -39.4870 -39.4870 -37.4134 -37.4133 -37.4133 -37.4132 -37.3688 -37.3687 -37.3686 -37.3686 -19.7231 -19.7200 -19.6949 -19.6916 -19.0893 -19.0769 -19.0472 -19.0442 -18.6156 -18.5996 -18.5378 -18.5307 -18.3106 -18.3091 -18.2967 -18.2954 -14.0735 -14.0014 -13.9652 -13.9252 -13.7515 -13.7049 -13.6744 -13.6555 -3.4421 -3.4296 -3.2290 -3.2123 -2.6437 -2.5691 -2.5076 -2.4842 -2.4353 -2.4206 -2.3410 -2.2966 -2.2841 -2.1834 -2.1552 -2.1079 -2.0748 -2.0057 -1.9329 -1.8692 -1.6596 -1.6333 -1.4375 -1.4079 -1.1689 -1.1528 -0.9729 -0.9519 -0.3831 -0.3154 -0.2587 -0.2303 -0.1927 -0.1401 -0.0944 -0.0401 0.2476 0.2930 0.3786 0.4108 0.4511 0.4651 0.5564 0.5773 0.6641 0.6789 0.8372 0.8480 0.8832 0.8929 0.9461 0.9820 1.0292 1.0518 1.0917 1.1163 1.1564 1.2043 1.2432 1.2467 1.2610 1.2763 1.3331 1.3420 1.4077 1.4154 1.4761 1.4856 2.3732 2.3741 2.3866 2.3909 5.7550 5.8594 5.8901 5.9803 6.1526 6.2586 6.3555 6.3873 7.0553 7.0904 7.1249 7.1658 9.7825 9.7848 10.0410 10.0620 11.3540 11.4001 11.4751 11.4887 11.9195 11.9495 13.5079 13.5320 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.1774 ( 23655 PWs) bands (ev): -78.2469 -78.2469 -78.2469 -78.2469 -48.1999 -48.1999 -48.1999 -48.1999 -39.4883 -39.4883 -39.4870 -39.4870 -37.4134 -37.4134 -37.4133 -37.4132 -37.3688 -37.3687 -37.3686 -37.3686 -19.7229 -19.7197 -19.6952 -19.6918 -19.0892 -19.0769 -19.0472 -19.0442 -18.6156 -18.5999 -18.5381 -18.5309 -18.3105 -18.3089 -18.2965 -18.2952 -14.0732 -14.0002 -13.9664 -13.9256 -13.7519 -13.7066 -13.6725 -13.6551 -3.4433 -3.4323 -3.2235 -3.2074 -2.6207 -2.5603 -2.5139 -2.4827 -2.4569 -2.4189 -2.3513 -2.3325 -2.2851 -2.2415 -2.1669 -2.1367 -2.0458 -1.9858 -1.9240 -1.8889 -1.6000 -1.5487 -1.4371 -1.4129 -1.1399 -1.1373 -0.9826 -0.9570 -0.3587 -0.3223 -0.2779 -0.2485 -0.1812 -0.1648 -0.1333 -0.0792 0.2577 0.2910 0.3310 0.3499 0.4778 0.5237 0.5540 0.5870 0.6365 0.6466 0.7907 0.8216 0.9091 0.9468 0.9790 1.0055 1.0551 1.0918 1.1158 1.1291 1.1495 1.1780 1.2089 1.2463 1.2725 1.2826 1.3046 1.3289 1.4187 1.4309 1.4777 1.5173 2.3650 2.3660 2.3807 2.3854 5.7427 5.8554 5.8881 5.9818 6.1674 6.2679 6.3502 6.3855 7.0584 7.0872 7.1152 7.1643 9.7862 9.7910 10.0415 10.0574 11.2366 11.2671 11.4325 11.4458 12.2840 12.3216 13.1012 13.1188 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 23670 PWs) bands (ev): -78.2469 -78.2469 -78.2469 -78.2469 -48.1999 -48.1999 -48.1999 -48.1999 -39.4876 -39.4876 -39.4876 -39.4876 -37.4135 -37.4135 -37.4134 -37.4134 -37.3688 -37.3688 -37.3687 -37.3687 -19.6930 -19.6930 -19.6915 -19.6915 -19.0804 -19.0804 -19.0704 -19.0704 -18.5826 -18.5826 -18.5679 -18.5679 -18.3068 -18.3068 -18.3010 -18.3010 -14.0232 -14.0232 -13.9509 -13.9509 -13.7368 -13.7368 -13.6645 -13.6645 -3.3331 -3.3331 -3.3080 -3.3080 -2.6023 -2.6023 -2.5012 -2.5012 -2.4221 -2.4221 -2.3793 -2.3793 -2.1356 -2.1356 -2.0776 -2.0776 -1.9351 -1.9351 -1.9051 -1.9051 -1.5585 -1.5585 -1.5118 -1.5118 -1.1495 -1.1495 -1.1101 -1.1101 -0.4347 -0.4347 -0.3892 -0.3892 -0.1880 -0.1880 -0.1311 -0.1311 0.3348 0.3348 0.3827 0.3827 0.4932 0.4932 0.5299 0.5299 0.8212 0.8212 0.8353 0.8353 0.9483 0.9483 0.9766 0.9766 1.0403 1.0403 1.0802 1.0802 1.1927 1.1927 1.2505 1.2505 1.2688 1.2688 1.3035 1.3035 1.3936 1.3936 1.4736 1.4736 2.3823 2.3823 2.3857 2.3857 5.7829 5.7829 5.8952 5.8952 6.2472 6.2472 6.3496 6.3496 7.0919 7.0919 7.1237 7.1237 9.9559 9.9559 9.9751 9.9751 11.4118 11.4118 11.4180 11.4180 12.8569 12.8569 12.8753 12.8753 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.1774 ( 23618 PWs) bands (ev): -78.2469 -78.2469 -78.2469 -78.2469 -48.1999 -48.1999 -48.1999 -48.1999 -39.4876 -39.4876 -39.4876 -39.4876 -37.4135 -37.4135 -37.4134 -37.4134 -37.3687 -37.3687 -37.3687 -37.3687 -19.6930 -19.6930 -19.6916 -19.6916 -19.0804 -19.0804 -19.0703 -19.0703 -18.5827 -18.5827 -18.5682 -18.5682 -18.3067 -18.3067 -18.3007 -18.3007 -14.0244 -14.0244 -13.9504 -13.9504 -13.7376 -13.7376 -13.6630 -13.6630 -3.3315 -3.3315 -3.3061 -3.3061 -2.6130 -2.6130 -2.5146 -2.5146 -2.4125 -2.4125 -2.3814 -2.3814 -2.1867 -2.1867 -2.1249 -2.1249 -1.8980 -1.8980 -1.8506 -1.8506 -1.5409 -1.5409 -1.4740 -1.4740 -1.1408 -1.1408 -1.0779 -1.0779 -0.4162 -0.4162 -0.3670 -0.3670 -0.2442 -0.2442 -0.1994 -0.1994 0.2893 0.2893 0.3119 0.3119 0.4984 0.4984 0.5820 0.5820 0.7862 0.7862 0.8011 0.8011 0.9845 0.9845 1.0397 1.0397 1.0753 1.0753 1.1044 1.1044 1.1825 1.1825 1.2207 1.2207 1.2554 1.2554 1.3110 1.3110 1.4031 1.4031 1.5014 1.5014 2.3778 2.3778 2.3809 2.3809 5.7660 5.7660 5.8977 5.8977 6.2483 6.2483 6.3605 6.3605 7.0852 7.0852 7.1263 7.1263 9.9629 9.9629 9.9746 9.9746 11.3281 11.3281 11.3587 11.3587 13.1048 13.1048 13.1505 13.1505 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 23634 PWs) bands (ev): -78.2469 -78.2469 -78.2469 -78.2469 -48.1999 -48.1999 -48.1999 -48.1999 -39.4880 -39.4880 -39.4872 -39.4872 -37.4136 -37.4136 -37.4135 -37.4135 -37.3689 -37.3688 -37.3687 -37.3687 -19.7118 -19.7092 -19.6829 -19.6816 -19.0908 -19.0749 -19.0443 -19.0440 -18.5996 -18.5844 -18.5503 -18.5421 -18.3225 -18.3224 -18.3101 -18.3078 -14.0436 -13.9850 -13.9551 -13.9459 -13.7528 -13.7115 -13.6792 -13.6781 -3.5284 -3.5279 -3.3653 -3.3336 -2.6398 -2.5898 -2.5329 -2.4843 -2.4257 -2.2895 -2.2724 -2.2342 -2.1694 -2.1409 -2.1254 -2.0484 -2.0241 -1.9838 -1.8958 -1.8151 -1.6086 -1.5699 -1.4533 -1.4220 -1.0700 -1.0500 -0.8558 -0.8537 -0.5112 -0.4601 -0.3431 -0.3348 -0.2881 -0.2612 -0.1734 -0.1052 0.2181 0.2396 0.3213 0.3303 0.3794 0.3939 0.4900 0.5010 0.6543 0.6562 0.9091 0.9150 0.9710 0.9768 1.0124 1.0209 1.0259 1.0350 1.1395 1.1466 1.1605 1.2034 1.2242 1.2606 1.3123 1.3260 1.3397 1.3522 1.4376 1.4488 1.4594 1.5011 2.3849 2.3850 2.3976 2.4024 5.7347 5.7794 5.8367 5.8931 6.2639 6.3240 6.3923 6.4200 7.0512 7.0896 7.0917 7.1335 9.7163 9.7208 9.9488 9.9635 11.3810 11.4032 11.4796 11.4812 12.5947 12.6168 13.9796 14.0098 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.1774 ( 23632 PWs) bands (ev): -78.2469 -78.2469 -78.2469 -78.2469 -48.1999 -48.1999 -48.1999 -48.1999 -39.4880 -39.4880 -39.4872 -39.4872 -37.4136 -37.4136 -37.4135 -37.4135 -37.3688 -37.3688 -37.3687 -37.3687 -19.7117 -19.7091 -19.6830 -19.6817 -19.0908 -19.0749 -19.0444 -19.0441 -18.5997 -18.5847 -18.5505 -18.5421 -18.3224 -18.3223 -18.3100 -18.3076 -14.0437 -13.9854 -13.9548 -13.9458 -13.7532 -13.7128 -13.6778 -13.6776 -3.5304 -3.5298 -3.3601 -3.3306 -2.5649 -2.5141 -2.4862 -2.4799 -2.4169 -2.3475 -2.3321 -2.2498 -2.2061 -2.1525 -2.1377 -2.0374 -2.0159 -1.9816 -1.9493 -1.8822 -1.6154 -1.5646 -1.4695 -1.4656 -1.0602 -1.0553 -0.8722 -0.8721 -0.4661 -0.4287 -0.3379 -0.3230 -0.2587 -0.2538 -0.2004 -0.1414 0.3216 0.3325 0.3950 0.4074 0.4498 0.4500 0.4736 0.4902 0.6436 0.6478 0.8454 0.8707 0.9135 0.9327 1.0160 1.0274 1.0430 1.0558 1.1213 1.1287 1.1700 1.2063 1.2117 1.2311 1.2739 1.2803 1.3201 1.3604 1.4160 1.4603 1.4657 1.4902 2.3838 2.3855 2.3976 2.4026 5.7259 5.7867 5.8301 5.8968 6.2736 6.3302 6.3895 6.4172 7.0521 7.0870 7.0899 7.1369 9.7216 9.7256 9.9596 9.9715 11.3085 11.3210 11.4633 11.4648 12.8633 12.8949 13.5860 13.5965 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 23632 PWs) bands (ev): -78.2469 -78.2469 -78.2469 -78.2469 -48.1999 -48.1999 -48.1999 -48.1999 -39.4876 -39.4876 -39.4876 -39.4876 -37.4137 -37.4137 -37.4136 -37.4136 -37.3688 -37.3688 -37.3688 -37.3688 -19.6921 -19.6921 -19.6908 -19.6908 -19.0669 -19.0669 -19.0567 -19.0567 -18.5763 -18.5763 -18.5628 -18.5628 -18.3233 -18.3233 -18.3196 -18.3196 -14.0023 -14.0023 -13.9542 -13.9542 -13.7333 -13.7333 -13.6857 -13.6857 -3.5045 -3.5045 -3.4861 -3.4861 -2.6247 -2.6247 -2.5847 -2.5847 -2.3241 -2.3241 -2.2055 -2.2055 -2.1203 -2.1203 -1.9705 -1.9705 -1.9103 -1.9103 -1.8476 -1.8476 -1.5205 -1.5205 -1.4764 -1.4764 -0.9338 -0.9338 -0.9087 -0.9087 -0.5428 -0.5428 -0.4966 -0.4966 -0.3151 -0.3151 -0.2476 -0.2476 0.1868 0.1868 0.2024 0.2024 0.4571 0.4571 0.4750 0.4750 0.8404 0.8404 0.8455 0.8455 1.0054 1.0054 1.0316 1.0316 1.1019 1.1019 1.1220 1.1220 1.2154 1.2154 1.2385 1.2385 1.2991 1.2991 1.3724 1.3724 1.4240 1.4240 1.4979 1.4979 2.3953 2.3953 2.3981 2.3981 5.7406 5.7406 5.8232 5.8232 6.3460 6.3460 6.4053 6.4053 7.0635 7.0635 7.0976 7.0976 9.7931 9.7931 9.8041 9.8041 11.4357 11.4357 11.4399 11.4399 13.4882 13.4882 13.5111 13.5111 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.1774 ( 23608 PWs) bands (ev): -78.2469 -78.2469 -78.2469 -78.2469 -48.1999 -48.1999 -48.1999 -48.1999 -39.4876 -39.4876 -39.4876 -39.4876 -37.4137 -37.4137 -37.4136 -37.4136 -37.3688 -37.3688 -37.3688 -37.3688 -19.6921 -19.6921 -19.6908 -19.6908 -19.0669 -19.0669 -19.0567 -19.0567 -18.5764 -18.5764 -18.5629 -18.5629 -18.3232 -18.3232 -18.3195 -18.3195 -14.0029 -14.0029 -13.9538 -13.9538 -13.7339 -13.7339 -13.6849 -13.6849 -3.5034 -3.5034 -3.4857 -3.4857 -2.5526 -2.5526 -2.5069 -2.5069 -2.3484 -2.3484 -2.2581 -2.2581 -2.1665 -2.1665 -2.0314 -2.0314 -1.8986 -1.8986 -1.8481 -1.8481 -1.5624 -1.5624 -1.5307 -1.5307 -0.9462 -0.9462 -0.9227 -0.9227 -0.5061 -0.5061 -0.4747 -0.4747 -0.2924 -0.2924 -0.2556 -0.2556 0.3292 0.3292 0.3452 0.3452 0.4763 0.4763 0.4996 0.4996 0.8225 0.8225 0.8309 0.8309 0.9305 0.9305 0.9829 0.9829 1.0762 1.0762 1.0926 1.0926 1.2202 1.2202 1.2351 1.2351 1.2770 1.2770 1.3464 1.3464 1.4133 1.4133 1.4926 1.4926 2.3980 2.3980 2.4010 2.4010 5.7379 5.7379 5.8266 5.8266 6.3462 6.3462 6.4087 6.4087 7.0626 7.0626 7.1015 7.1015 9.8011 9.8011 9.8097 9.8097 11.4007 11.4007 11.4131 11.4131 13.6478 13.6478 13.6840 13.6840 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 23584 PWs) bands (ev): -78.2469 -78.2469 -78.2469 -78.2469 -48.1999 -48.1999 -48.1999 -48.1999 -39.4876 -39.4876 -39.4876 -39.4876 -37.4138 -37.4138 -37.4138 -37.4138 -37.3689 -37.3689 -37.3689 -37.3689 -19.6914 -19.6914 -19.6914 -19.6914 -19.0538 -19.0538 -19.0538 -19.0538 -18.5677 -18.5677 -18.5677 -18.5677 -18.3301 -18.3301 -18.3301 -18.3301 -13.9745 -13.9745 -13.9745 -13.9745 -13.7133 -13.7133 -13.7133 -13.7133 -3.5717 -3.5717 -3.5717 -3.5717 -2.6552 -2.6552 -2.6552 -2.6552 -2.1937 -2.1937 -2.1937 -2.1937 -2.0135 -2.0135 -2.0135 -2.0135 -1.7946 -1.7946 -1.7946 -1.7946 -1.4826 -1.4826 -1.4826 -1.4826 -0.8353 -0.8353 -0.8353 -0.8353 -0.5761 -0.5761 -0.5761 -0.5761 -0.4000 -0.4000 -0.4000 -0.4000 0.0696 0.0696 0.0696 0.0696 0.4946 0.4946 0.4946 0.4946 0.9494 0.9494 0.9494 0.9494 1.0023 1.0023 1.0023 1.0023 1.1021 1.1021 1.1021 1.1021 1.2320 1.2320 1.2320 1.2320 1.3783 1.3783 1.3783 1.3783 1.4582 1.4582 1.4582 1.4582 2.4021 2.4021 2.4021 2.4021 5.7564 5.7564 5.7564 5.7564 6.4082 6.4082 6.4082 6.4082 7.0641 7.0641 7.0641 7.0641 9.7210 9.7210 9.7210 9.7210 11.4491 11.4491 11.4491 11.4491 14.0860 14.0860 14.0860 14.0860 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.1774 ( 23656 PWs) bands (ev): -78.2469 -78.2469 -78.2469 -78.2469 -48.1999 -48.1999 -48.1999 -48.1999 -39.4876 -39.4876 -39.4876 -39.4876 -37.4138 -37.4138 -37.4138 -37.4138 -37.3689 -37.3689 -37.3689 -37.3689 -19.6913 -19.6913 -19.6913 -19.6913 -19.0539 -19.0539 -19.0539 -19.0539 -18.5678 -18.5678 -18.5678 -18.5678 -18.3300 -18.3300 -18.3300 -18.3300 -13.9745 -13.9745 -13.9745 -13.9745 -13.7133 -13.7133 -13.7133 -13.7133 -3.5713 -3.5713 -3.5713 -3.5713 -2.5451 -2.5451 -2.5451 -2.5451 -2.2667 -2.2667 -2.2667 -2.2667 -2.0568 -2.0568 -2.0568 -2.0568 -1.7982 -1.7982 -1.7982 -1.7982 -1.5739 -1.5739 -1.5739 -1.5739 -0.8540 -0.8540 -0.8540 -0.8540 -0.6007 -0.6007 -0.6007 -0.6007 -0.3097 -0.3097 -0.3097 -0.3097 0.2939 0.2939 0.2939 0.2939 0.5176 0.5176 0.5176 0.5176 0.9081 0.9081 0.9081 0.9081 0.9789 0.9789 0.9789 0.9789 1.0024 1.0024 1.0024 1.0024 1.2335 1.2335 1.2335 1.2335 1.3262 1.3262 1.3262 1.3262 1.4651 1.4651 1.4651 1.4651 2.4077 2.4077 2.4077 2.4077 5.7598 5.7598 5.7598 5.7598 6.4084 6.4084 6.4084 6.4084 7.0673 7.0673 7.0673 7.0673 9.7269 9.7269 9.7269 9.7269 11.4346 11.4346 11.4346 11.4346 14.1741 14.1741 14.1741 14.1741 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 4.0868 ev ! total energy = -906.75821495 Ry Harris-Foulkes estimate = -906.75821496 Ry estimated scf accuracy < 8.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -505.21749955 Ry hartree contribution = 298.35244715 Ry xc contribution = -192.92666373 Ry ewald contribution = -506.96649881 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file LiRexOF2x2.save init_run : 15.84s CPU 9.14s WALL ( 1 calls) electrons : 536.56s CPU 349.97s WALL ( 1 calls) Called by init_run: wfcinit : 14.05s CPU 8.07s WALL ( 1 calls) potinit : 0.43s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 413.32s CPU 285.52s WALL ( 15 calls) sum_band : 117.56s CPU 60.98s WALL ( 15 calls) v_of_rho : 0.34s CPU 0.17s WALL ( 16 calls) v_h : 0.03s CPU 0.01s WALL ( 16 calls) v_xc : 0.31s CPU 0.16s WALL ( 16 calls) newd : 5.06s CPU 3.13s WALL ( 16 calls) mix_rho : 0.39s CPU 0.20s WALL ( 15 calls) Called by c_bands: init_us_2 : 2.44s CPU 1.28s WALL ( 620 calls) cegterg : 393.04s CPU 274.70s WALL ( 300 calls) Called by sum_band: sum_band:bec : 4.28s CPU 2.18s WALL ( 300 calls) addusdens : 3.60s CPU 2.52s WALL ( 15 calls) Called by *egterg: h_psi : 293.54s CPU 179.89s WALL ( 1116 calls) s_psi : 16.20s CPU 13.96s WALL ( 1116 calls) g_psi : 0.68s CPU 0.65s WALL ( 796 calls) cdiaghg : 31.30s CPU 31.47s WALL ( 1096 calls) cegterg:over : 16.88s CPU 16.77s WALL ( 796 calls) cegterg:upda : 16.69s CPU 16.57s WALL ( 796 calls) cegterg:last : 6.03s CPU 6.01s WALL ( 300 calls) cdiaghg:chol : 1.86s CPU 1.93s WALL ( 1096 calls) cdiaghg:inve : 1.43s CPU 1.43s WALL ( 1096 calls) cdiaghg:para : 2.46s CPU 2.60s WALL ( 2192 calls) Called by h_psi: h_psi:vloc : 253.04s CPU 148.10s WALL ( 1116 calls) h_psi:vnl : 38.11s CPU 29.97s WALL ( 1116 calls) add_vuspsi : 17.50s CPU 14.19s WALL ( 1116 calls) General routines calbec : 36.36s CPU 23.78s WALL ( 1416 calls) fft : 0.82s CPU 0.42s WALL ( 300 calls) fftw : 323.36s CPU 181.63s WALL ( 517356 calls) Parallel routines fft_scatter : 114.60s CPU 71.88s WALL ( 517656 calls) PWSCF : 9m23.56s CPU 6m12.66s WALL This run was terminated on: 3:17:41 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=