Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:14:24 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 45 38 11 2247 1694 261 Max 46 39 12 2258 1714 266 Sum 1653 1369 401 81189 61291 9491 bravais-lattice index = 14 lattice parameter (alat) = 7.3624 a.u. unit-cell volume = 634.3493 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 62.00 number of Kohn-Sham states= 74 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 386.0000 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)= 7.362372 celldm(2)= 1.000000 celldm(3)= 1.589553 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 1.589553 ) 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 0.629108 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 PseudoPot. # 3 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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 Ge 4.00 72.64000 Ge( 1.00) Co 17.00 58.93320 Co( 1.00) Mg 10.00 24.30500 Mg( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 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 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 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 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 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 = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 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 = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 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] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1572769), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3145538), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1572769), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 -0.3145538), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.1572769), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.3145538), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.1572769), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.3145538), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.1666667 0.1572769), wk = 0.0555556 k( 15) = ( 0.1666667 0.1666667 -0.3145538), wk = 0.0277778 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 17) = ( 0.1666667 0.3333333 0.1572769), wk = 0.1111111 k( 18) = ( 0.1666667 0.3333333 -0.3145538), wk = 0.0555556 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.1572769), wk = 0.0555556 k( 21) = ( 0.1666667 -0.5000000 -0.3145538), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0277778 k( 23) = ( 0.3333333 0.3333333 0.1572769), wk = 0.0555556 k( 24) = ( 0.3333333 0.3333333 -0.3145538), wk = 0.0277778 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.1572769), wk = 0.0555556 k( 27) = ( 0.3333333 -0.5000000 -0.3145538), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.1572769), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.3145538), wk = 0.0069444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0555556 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0277778 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.1111111 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0555556 k( 21) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0277778 k( 23) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 24) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0277778 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0555556 k( 27) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 Dense grid: 81189 G-vectors FFT dimensions: ( 48, 48, 75) Smooth grid: 61291 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 448, 74) NL pseudopotentials 0.42 Mb ( 224, 124) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2258) G-vector shells 0.01 Mb ( 1085) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.02 Mb ( 448, 296) Each subspace H/S matrix 0.08 Mb ( 74, 74) Each matrix 0.28 Mb ( 124, 2, 74) Arrays for rho mixing 0.84 Mb ( 6912, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 61.99617, renormalised to 62.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 42.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 9.9 secs total energy = -838.82742725 Ry Harris-Foulkes estimate = -839.47971528 Ry estimated scf accuracy < 0.85503095 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-03, avg # of iterations = 3.6 total cpu time spent up to now is 17.0 secs total energy = -838.00827083 Ry Harris-Foulkes estimate = -839.80033010 Ry estimated scf accuracy < 6.76220980 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-03, avg # of iterations = 3.3 total cpu time spent up to now is 23.3 secs total energy = -838.89430518 Ry Harris-Foulkes estimate = -839.60434613 Ry estimated scf accuracy < 3.93890048 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-03, avg # of iterations = 2.0 total cpu time spent up to now is 28.4 secs total energy = -839.20014132 Ry Harris-Foulkes estimate = -839.20900225 Ry estimated scf accuracy < 0.02672935 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-05, avg # of iterations = 2.8 total cpu time spent up to now is 33.8 secs total energy = -839.20227263 Ry Harris-Foulkes estimate = -839.20319798 Ry estimated scf accuracy < 0.00341114 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.50E-06, avg # of iterations = 3.3 total cpu time spent up to now is 39.2 secs total energy = -839.20268012 Ry Harris-Foulkes estimate = -839.20269030 Ry estimated scf accuracy < 0.00003787 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-08, avg # of iterations = 3.3 total cpu time spent up to now is 45.4 secs total energy = -839.20269214 Ry Harris-Foulkes estimate = -839.20269328 Ry estimated scf accuracy < 0.00000259 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-09, avg # of iterations = 2.1 total cpu time spent up to now is 50.8 secs total energy = -839.20269263 Ry Harris-Foulkes estimate = -839.20269264 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.69E-11, avg # of iterations = 3.1 total cpu time spent up to now is 56.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7677 PWs) bands (ev): -81.4645 -81.4645 -81.4509 -81.4509 -65.5780 -65.5780 -65.5776 -65.5776 -47.1656 -47.1656 -47.1309 -47.1309 -45.4670 -45.4670 -45.4022 -45.4022 -45.3990 -45.3990 -45.3887 -45.3887 -32.5341 -32.5341 -32.5313 -32.5313 -32.2565 -32.2565 -32.2539 -32.2539 -32.2336 -32.2336 -32.2301 -32.2301 -0.8463 -0.8463 1.3726 1.3726 4.7509 4.7509 6.4133 6.4133 7.2254 7.2254 7.2272 7.2272 7.6813 7.6813 8.4014 8.4014 8.4921 8.4921 8.8461 8.8461 8.8838 8.8838 9.6563 9.6563 9.6910 9.6910 9.8070 9.8070 10.2557 10.2557 11.5153 11.5153 13.1036 13.1036 13.4488 13.4488 13.5365 13.5365 13.7235 13.7235 14.2914 14.2914 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 0.9671 0.9671 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 0.1573 ( 7697 PWs) bands (ev): -81.4646 -81.4646 -81.4514 -81.4514 -65.5780 -65.5780 -65.5776 -65.5776 -47.1658 -47.1658 -47.1309 -47.1309 -45.4671 -45.4671 -45.4023 -45.4023 -45.3991 -45.3991 -45.3886 -45.3886 -32.5341 -32.5341 -32.5313 -32.5313 -32.2566 -32.2566 -32.2539 -32.2539 -32.2335 -32.2335 -32.2302 -32.2302 -0.6755 -0.6755 0.9384 0.9384 5.2241 5.2241 6.4746 6.4746 7.1641 7.1641 7.1701 7.1701 7.6817 7.6817 8.5125 8.5125 8.6033 8.6033 8.9214 8.9214 8.9610 8.9610 9.7471 9.7471 9.7517 9.7517 9.8337 9.8337 10.2545 10.2545 10.6792 10.6792 12.6451 12.6451 12.6978 12.6978 13.5099 13.5099 13.6384 13.6384 14.2622 14.2622 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 0.9698 0.9698 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 0.0000-0.3146 ( 7706 PWs) bands (ev): -81.4639 -81.4639 -81.4524 -81.4524 -65.5780 -65.5780 -65.5776 -65.5776 -47.1660 -47.1660 -47.1307 -47.1307 -45.4673 -45.4673 -45.4021 -45.4021 -45.3993 -45.3993 -45.3885 -45.3885 -32.5341 -32.5341 -32.5313 -32.5313 -32.2566 -32.2566 -32.2538 -32.2538 -32.2334 -32.2334 -32.2303 -32.2303 -0.3977 -0.3977 0.4481 0.4481 5.6503 5.6503 6.5680 6.5680 7.1101 7.1101 7.1192 7.1192 7.6824 7.6824 8.6148 8.6148 8.7042 8.7042 8.9606 8.9606 9.3087 9.3087 9.7792 9.7792 9.7934 9.7934 9.8830 9.8830 9.9387 9.9387 10.2547 10.2547 12.0838 12.0838 12.1257 12.1257 13.3098 13.3098 13.7716 13.7716 14.0763 14.0763 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 0.9693 0.9693 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 ( 7663 PWs) bands (ev): -81.4630 -81.4630 -81.4520 -81.4520 -65.5780 -65.5780 -65.5776 -65.5776 -47.1634 -47.1634 -47.1331 -47.1331 -45.4628 -45.4628 -45.4066 -45.4066 -45.3985 -45.3985 -45.3893 -45.3893 -32.5341 -32.5341 -32.5315 -32.5315 -32.2566 -32.2566 -32.2542 -32.2542 -32.2333 -32.2333 -32.2303 -32.2303 -0.6060 -0.6060 1.4541 1.4541 5.0143 5.0143 6.3431 6.3431 6.8847 6.8847 7.2975 7.2975 7.5086 7.5086 7.7896 7.7896 8.3472 8.3472 8.8796 8.8796 9.0774 9.0774 9.3257 9.3257 9.4731 9.4731 9.6685 9.6685 10.5315 10.5315 11.4892 11.4892 11.5875 11.5875 13.4410 13.4410 13.6086 13.6086 14.0218 14.0218 15.2261 15.2262 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 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 0.1573 ( 7679 PWs) bands (ev): -81.4633 -81.4633 -81.4522 -81.4522 -65.5780 -65.5780 -65.5776 -65.5776 -47.1634 -47.1634 -47.1331 -47.1331 -45.4629 -45.4629 -45.4067 -45.4067 -45.3984 -45.3984 -45.3893 -45.3893 -32.5340 -32.5340 -32.5316 -32.5316 -32.2566 -32.2566 -32.2542 -32.2542 -32.2332 -32.2332 -32.2304 -32.2304 -0.4397 -0.4397 1.0723 1.0723 5.2990 5.2990 6.4944 6.4944 6.7795 6.7795 7.2483 7.2483 7.7320 7.7320 7.7888 7.7888 8.4291 8.4291 8.8459 8.8459 9.2067 9.2067 9.3664 9.3664 9.5008 9.5008 9.6668 9.6668 10.4389 10.4389 10.6339 10.6339 11.9211 11.9211 12.7681 12.7681 13.8592 13.8592 14.0075 14.0075 15.0784 15.0784 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 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 0.1667-0.3146 ( 7678 PWs) bands (ev): -81.4629 -81.4629 -81.4524 -81.4524 -65.5780 -65.5780 -65.5776 -65.5776 -47.1635 -47.1635 -47.1330 -47.1330 -45.4629 -45.4629 -45.4066 -45.4066 -45.3985 -45.3985 -45.3892 -45.3892 -32.5340 -32.5340 -32.5316 -32.5316 -32.2566 -32.2566 -32.2542 -32.2542 -32.2331 -32.2331 -32.2305 -32.2305 -0.1688 -0.1688 0.6193 0.6193 5.5673 5.5673 6.3754 6.3754 6.9886 6.9886 7.2044 7.2044 7.7835 7.7835 7.9399 7.9399 8.5037 8.5037 8.8276 8.8276 9.3552 9.3552 9.4883 9.4883 9.5485 9.5485 9.6630 9.6630 10.0121 10.0121 10.7884 10.7884 11.1902 11.1902 12.2158 12.2158 13.8933 13.8933 14.4209 14.4209 15.6743 15.6743 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 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 ( 7671 PWs) bands (ev): -81.4607 -81.4607 -81.4545 -81.4545 -65.5779 -65.5779 -65.5777 -65.5777 -47.1571 -47.1571 -47.1395 -47.1395 -45.4513 -45.4513 -45.4188 -45.4188 -45.3967 -45.3967 -45.3914 -45.3914 -32.5338 -32.5338 -32.5323 -32.5323 -32.2565 -32.2565 -32.2551 -32.2551 -32.2327 -32.2327 -32.2309 -32.2309 0.0663 0.0663 1.4849 1.4849 5.4967 5.4967 5.7626 5.7626 6.0489 6.0489 7.1809 7.1809 7.4917 7.4917 8.0697 8.0697 8.1194 8.1194 8.9176 8.9176 9.0297 9.0297 9.0803 9.0803 9.1627 9.1627 9.3177 9.3177 10.3528 10.3528 10.3817 10.3817 11.1969 11.1969 13.0592 13.0592 13.8168 13.8168 14.7496 14.7496 15.8485 15.8485 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 0.0229 0.0229 0.0028 0.0028 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 0.1573 ( 7675 PWs) bands (ev): -81.4607 -81.4607 -81.4546 -81.4546 -65.5779 -65.5779 -65.5776 -65.5776 -47.1571 -47.1571 -47.1395 -47.1395 -45.4513 -45.4513 -45.4188 -45.4188 -45.3967 -45.3967 -45.3914 -45.3914 -32.5337 -32.5337 -32.5324 -32.5324 -32.2564 -32.2564 -32.2551 -32.2551 -32.2326 -32.2326 -32.2310 -32.2310 0.2101 0.2101 1.2925 1.2925 4.9793 4.9793 5.6849 5.6849 6.7033 6.7033 7.3722 7.3722 7.4651 7.4651 8.0756 8.0756 8.1397 8.1397 8.7296 8.7296 9.0229 9.0229 9.1015 9.1015 9.1762 9.1762 9.3128 9.3128 10.0767 10.0767 11.3607 11.3607 11.4828 11.4828 12.8159 12.8159 13.3089 13.3089 14.4271 14.4271 15.3270 15.3270 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 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 0.3333-0.3146 ( 7652 PWs) bands (ev): -81.4601 -81.4601 -81.4544 -81.4544 -65.5779 -65.5779 -65.5776 -65.5776 -47.1571 -47.1571 -47.1394 -47.1394 -45.4513 -45.4513 -45.4187 -45.4187 -45.3966 -45.3966 -45.3913 -45.3913 -32.5337 -32.5337 -32.5323 -32.5323 -32.2564 -32.2564 -32.2551 -32.2551 -32.2325 -32.2325 -32.2310 -32.2310 0.4415 0.4415 1.0071 1.0071 4.9253 4.9253 5.3028 5.3028 7.3474 7.3474 7.4345 7.4345 7.4667 7.4667 8.0823 8.0823 8.1573 8.1573 8.6012 8.6012 8.9127 8.9127 9.0734 9.0734 9.1816 9.1816 9.3143 9.3143 10.8956 10.8956 11.1937 11.1937 11.6186 11.6186 12.4593 12.4593 13.7673 13.7673 14.2940 14.2940 14.5785 14.5785 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 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 ( 7688 PWs) bands (ev): -81.4579 -81.4579 -81.4579 -81.4579 -65.5778 -65.5778 -65.5778 -65.5778 -47.1485 -47.1485 -47.1485 -47.1485 -45.4353 -45.4353 -45.4353 -45.4353 -45.3942 -45.3942 -45.3942 -45.3942 -32.5332 -32.5332 -32.5332 -32.5332 -32.2560 -32.2560 -32.2560 -32.2560 -32.2318 -32.2318 -32.2318 -32.2318 0.9509 0.9509 0.9509 0.9509 5.3079 5.3079 5.3079 5.3079 6.7522 6.7522 6.7522 6.7522 7.7686 7.7686 7.7686 7.7686 8.5542 8.5542 8.5542 8.5542 8.9051 8.9051 8.9051 8.9051 9.1055 9.1055 9.1055 9.1055 9.9279 9.9279 9.9279 9.9279 12.1471 12.1471 12.1471 12.1471 14.5763 14.5763 14.5763 14.5763 16.6101 16.6102 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 k = 0.0000-0.5000 0.1573 ( 7650 PWs) bands (ev): -81.4573 -81.4573 -81.4573 -81.4573 -65.5778 -65.5778 -65.5778 -65.5778 -47.1483 -47.1483 -47.1483 -47.1483 -45.4351 -45.4351 -45.4351 -45.4351 -45.3940 -45.3940 -45.3940 -45.3940 -32.5331 -32.5331 -32.5331 -32.5331 -32.2560 -32.2560 -32.2560 -32.2560 -32.2318 -32.2318 -32.2318 -32.2318 1.0029 1.0029 1.0029 1.0029 4.8448 4.8448 4.8448 4.8448 7.2379 7.2379 7.2379 7.2379 7.7677 7.7677 7.7677 7.7677 8.5485 8.5485 8.5485 8.5485 8.8026 8.8026 8.8026 8.8026 9.0387 9.0387 9.0387 9.0387 10.5397 10.5397 10.5397 10.5397 12.2508 12.2508 12.2508 12.2508 14.2750 14.2750 14.2750 14.2750 15.2572 15.2572 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 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 = 0.0000-0.5000-0.3146 ( 7640 PWs) bands (ev): -81.4570 -81.4570 -81.4570 -81.4570 -65.5777 -65.5777 -65.5777 -65.5777 -47.1482 -47.1482 -47.1482 -47.1482 -45.4351 -45.4351 -45.4351 -45.4351 -45.3940 -45.3940 -45.3940 -45.3940 -32.5331 -32.5331 -32.5331 -32.5331 -32.2560 -32.2560 -32.2560 -32.2560 -32.2318 -32.2318 -32.2318 -32.2318 1.0587 1.0587 1.0587 1.0587 4.5147 4.5147 4.5147 4.5147 7.5913 7.5913 7.5913 7.5913 7.7673 7.7673 7.7673 7.7673 8.5357 8.5357 8.5357 8.5357 8.6827 8.6827 8.6827 8.6827 9.0215 9.0215 9.0215 9.0215 11.5646 11.5646 11.5646 11.5646 12.3696 12.3696 12.3696 12.3696 13.0189 13.0189 13.0189 13.0189 15.1388 15.1388 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 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 ( 7693 PWs) bands (ev): -81.4624 -81.4624 -81.4534 -81.4534 -65.5779 -65.5779 -65.5776 -65.5776 -47.1617 -47.1617 -47.1352 -47.1352 -45.4598 -45.4598 -45.4120 -45.4120 -45.3976 -45.3976 -45.3886 -45.3886 -32.5340 -32.5340 -32.5318 -32.5318 -32.2566 -32.2566 -32.2546 -32.2546 -32.2332 -32.2332 -32.2306 -32.2306 -0.3701 -0.3701 1.5415 1.5415 5.2735 5.2735 6.4609 6.4609 6.6526 6.6526 7.0329 7.0329 7.3598 7.3598 7.8355 7.8355 8.0922 8.0922 8.8648 8.8648 8.9656 8.9656 9.0401 9.0401 9.3634 9.3634 9.5749 9.5749 10.4249 10.4249 11.5245 11.5245 11.6357 11.6357 11.6554 11.6554 13.9400 13.9400 15.0028 15.0028 15.1032 15.1032 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 0.0001 0.0001 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 0.1573 ( 7680 PWs) bands (ev): -81.4624 -81.4624 -81.4531 -81.4531 -65.5779 -65.5779 -65.5776 -65.5776 -47.1616 -47.1616 -47.1352 -47.1352 -45.4598 -45.4598 -45.4120 -45.4120 -45.3974 -45.3974 -45.3886 -45.3886 -32.5340 -32.5340 -32.5319 -32.5319 -32.2566 -32.2566 -32.2546 -32.2546 -32.2331 -32.2331 -32.2306 -32.2306 -0.2087 -0.2087 1.2042 1.2042 5.4274 5.4274 6.4400 6.4400 6.8018 6.8018 7.0787 7.0787 7.3794 7.3794 7.8289 7.8289 8.2645 8.2645 8.8237 8.8237 9.0402 9.0402 9.2074 9.2074 9.3690 9.3690 9.5722 9.5722 10.4126 10.4126 10.5450 10.5450 11.0460 11.0460 12.6133 12.6133 14.3048 14.3048 15.1456 15.1456 15.3359 15.3360 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 0.0003 0.0003 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 0.1667-0.3146 ( 7672 PWs) bands (ev): -81.4623 -81.4623 -81.4529 -81.4529 -65.5779 -65.5779 -65.5776 -65.5776 -47.1615 -47.1615 -47.1352 -47.1352 -45.4598 -45.4598 -45.4120 -45.4120 -45.3974 -45.3974 -45.3885 -45.3885 -32.5340 -32.5340 -32.5319 -32.5319 -32.2566 -32.2566 -32.2546 -32.2546 -32.2330 -32.2330 -32.2306 -32.2306 0.0548 0.0548 0.7864 0.7864 5.6080 5.6080 6.2345 6.2345 7.1068 7.1068 7.1225 7.1225 7.4104 7.4104 7.8277 7.8277 8.2981 8.2981 9.0288 9.0288 9.0572 9.0572 9.3455 9.3455 9.4260 9.4260 9.5688 9.5688 10.2266 10.2266 10.3877 10.3877 10.6598 10.6598 12.1351 12.1351 14.8394 14.8394 15.3348 15.3348 15.6657 15.6657 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 0.9960 0.9960 0.0018 0.0018 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 ( 7672 PWs) bands (ev): -81.4601 -81.4601 -81.4551 -81.4551 -65.5778 -65.5778 -65.5777 -65.5777 -47.1562 -47.1562 -47.1408 -47.1408 -45.4509 -45.4509 -45.4239 -45.4239 -45.3947 -45.3947 -45.3888 -45.3888 -32.5338 -32.5338 -32.5325 -32.5325 -32.2566 -32.2566 -32.2554 -32.2554 -32.2326 -32.2326 -32.2311 -32.2311 0.2867 0.2867 1.6045 1.6045 5.6414 5.6414 5.9674 5.9674 6.0230 6.0230 7.0616 7.0616 7.5121 7.5121 7.8856 7.8856 8.0481 8.0481 8.5418 8.5418 8.9003 8.9003 8.9555 8.9555 9.2769 9.2769 9.3413 9.3413 10.3626 10.3626 10.3996 10.3996 10.6535 10.6535 11.5469 11.5469 14.0903 14.0903 14.1806 14.1806 15.6848 15.6848 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 0.0113 0.0113 0.0008 0.0008 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 0.1573 ( 7669 PWs) bands (ev): -81.4601 -81.4601 -81.4550 -81.4550 -65.5778 -65.5778 -65.5777 -65.5777 -47.1561 -47.1561 -47.1408 -47.1408 -45.4509 -45.4509 -45.4239 -45.4239 -45.3947 -45.3947 -45.3888 -45.3888 -32.5338 -32.5338 -32.5325 -32.5325 -32.2566 -32.2566 -32.2554 -32.2554 -32.2326 -32.2326 -32.2311 -32.2311 0.4246 0.4246 1.4291 1.4291 5.2208 5.2208 5.7221 5.7221 6.6387 6.6387 7.2041 7.2041 7.4410 7.4410 8.0019 8.0019 8.0872 8.0872 8.4666 8.4666 8.9150 8.9150 9.0288 9.0288 9.2807 9.2807 9.3286 9.3286 10.0237 10.0237 10.5068 10.5068 11.1868 11.1868 11.6715 11.6715 13.7392 13.7392 14.6620 14.6620 14.9938 14.9938 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 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 0.3333-0.3146 ( 7658 PWs) bands (ev): -81.4599 -81.4599 -81.4548 -81.4548 -65.5778 -65.5778 -65.5777 -65.5777 -47.1561 -47.1561 -47.1408 -47.1408 -45.4509 -45.4509 -45.4239 -45.4239 -45.3946 -45.3946 -45.3887 -45.3887 -32.5338 -32.5338 -32.5325 -32.5325 -32.2566 -32.2566 -32.2554 -32.2554 -32.2325 -32.2325 -32.2311 -32.2311 0.6467 0.6467 1.1649 1.1649 5.1631 5.1631 5.4090 5.4090 6.9836 6.9836 7.2372 7.2372 7.4695 7.4695 8.0154 8.0154 8.1136 8.1136 8.5288 8.5288 8.9236 8.9236 8.9936 8.9936 9.2518 9.2518 9.3101 9.3101 10.2269 10.2269 10.7377 10.7377 11.0079 11.0079 12.1965 12.1965 13.3798 13.3798 13.9692 13.9692 15.0733 15.0733 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 0.9959 0.9959 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 ( 7666 PWs) bands (ev): -81.4575 -81.4575 -81.4575 -81.4575 -65.5777 -65.5777 -65.5777 -65.5777 -47.1486 -47.1486 -47.1485 -47.1485 -45.4382 -45.4382 -45.4379 -45.4379 -45.3914 -45.3914 -45.3912 -45.3912 -32.5333 -32.5333 -32.5333 -32.5333 -32.2562 -32.2562 -32.2561 -32.2561 -32.2319 -32.2319 -32.2318 -32.2318 1.1325 1.1325 1.1343 1.1343 5.3539 5.3539 5.3587 5.3587 6.9710 6.9710 6.9750 6.9750 7.6185 7.6185 7.6196 7.6196 8.2524 8.2524 8.3043 8.3043 8.9234 8.9234 8.9497 8.9497 9.1419 9.1419 9.1713 9.1713 9.8939 9.8939 9.9161 9.9161 10.9782 10.9782 11.0315 11.0315 14.3925 14.3925 14.4152 14.4152 15.3765 15.3768 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 k = 0.1667-0.5000 0.1573 ( 7664 PWs) bands (ev): -81.4575 -81.4575 -81.4575 -81.4575 -65.5777 -65.5777 -65.5777 -65.5777 -47.1486 -47.1486 -47.1485 -47.1485 -45.4382 -45.4382 -45.4379 -45.4379 -45.3914 -45.3914 -45.3912 -45.3912 -32.5333 -32.5333 -32.5332 -32.5332 -32.2562 -32.2562 -32.2561 -32.2561 -32.2319 -32.2319 -32.2318 -32.2318 1.1788 1.1788 1.1809 1.1809 5.0047 5.0047 5.0108 5.0108 7.1435 7.1435 7.1499 7.1499 7.7577 7.7577 7.7677 7.7677 8.2380 8.2380 8.2816 8.2816 8.8443 8.8443 8.8879 8.8879 9.1318 9.1318 9.1455 9.1455 10.2683 10.2683 10.2794 10.2794 11.2335 11.2335 11.2762 11.2762 13.5748 13.5748 13.5980 13.5980 15.7833 15.7846 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 0.9209 0.9209 0.8377 0.8377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.3146 ( 7660 PWs) bands (ev): -81.4574 -81.4574 -81.4574 -81.4574 -65.5777 -65.5777 -65.5777 -65.5777 -47.1485 -47.1485 -47.1485 -47.1485 -45.4382 -45.4382 -45.4379 -45.4379 -45.3913 -45.3913 -45.3911 -45.3911 -32.5333 -32.5333 -32.5332 -32.5332 -32.2562 -32.2562 -32.2561 -32.2561 -32.2319 -32.2319 -32.2318 -32.2318 1.2282 1.2282 1.2305 1.2305 4.7275 4.7275 4.7345 4.7345 7.2457 7.2457 7.2516 7.2516 7.8543 7.8543 7.8851 7.8851 8.2506 8.2506 8.2791 8.2791 8.7756 8.7756 8.8285 8.8285 9.1319 9.1319 9.1396 9.1396 10.5982 10.5982 10.6112 10.6112 11.7112 11.7112 11.7146 11.7146 13.3354 13.3354 13.3364 13.3364 14.3800 14.3810 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 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 ( 7673 PWs) bands (ev): -81.4589 -81.4589 -81.4564 -81.4564 -65.5778 -65.5778 -65.5777 -65.5777 -47.1533 -47.1533 -47.1444 -47.1444 -45.4486 -45.4486 -45.4339 -45.4339 -45.3903 -45.3903 -45.3859 -45.3859 -32.5337 -32.5337 -32.5330 -32.5330 -32.2567 -32.2567 -32.2560 -32.2560 -32.2324 -32.2324 -32.2315 -32.2315 0.8858 0.8858 1.8049 1.8049 5.5499 5.5499 5.6403 5.6403 6.6905 6.6905 6.7696 6.7696 7.6425 7.6425 7.8940 7.8940 7.9902 7.9902 8.2306 8.2306 8.4288 8.4288 8.7980 8.7980 9.2107 9.2107 9.3939 9.3939 10.1230 10.1230 10.2232 10.2232 10.3631 10.3631 10.5300 10.5300 12.8690 12.8690 12.9694 12.9694 14.0286 14.0286 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 0.9969 0.9969 0.0109 0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1573 ( 7659 PWs) bands (ev): -81.4588 -81.4588 -81.4560 -81.4560 -65.5778 -65.5778 -65.5777 -65.5777 -47.1532 -47.1532 -47.1443 -47.1443 -45.4486 -45.4486 -45.4339 -45.4339 -45.3902 -45.3902 -45.3858 -45.3858 -32.5337 -32.5337 -32.5330 -32.5330 -32.2567 -32.2567 -32.2560 -32.2560 -32.2323 -32.2323 -32.2315 -32.2315 0.9977 0.9977 1.6995 1.6995 5.5447 5.5447 5.7032 5.7032 5.9983 5.9983 7.3085 7.3085 7.5129 7.5129 7.8244 7.8244 8.0756 8.0756 8.2405 8.2405 8.5043 8.5043 8.8769 8.8769 9.2092 9.2092 9.3941 9.3941 9.6998 9.6998 10.1425 10.1425 10.6422 10.6422 10.9411 10.9411 12.9741 12.9741 13.8422 13.8422 13.8842 13.8842 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 k = 0.3333 0.3333-0.3146 ( 7670 PWs) bands (ev): -81.4588 -81.4588 -81.4564 -81.4564 -65.5778 -65.5778 -65.5777 -65.5777 -47.1533 -47.1533 -47.1443 -47.1443 -45.4487 -45.4487 -45.4339 -45.4339 -45.3902 -45.3902 -45.3858 -45.3858 -32.5338 -32.5338 -32.5330 -32.5330 -32.2567 -32.2567 -32.2560 -32.2560 -32.2323 -32.2323 -32.2315 -32.2315 1.1750 1.1750 1.5262 1.5262 5.4232 5.4232 5.7796 5.7796 5.9345 5.9345 6.9244 6.9244 7.6931 7.6931 7.8906 7.8906 7.9392 7.9392 8.4884 8.4884 8.5639 8.5639 8.8130 8.8130 9.2067 9.2067 9.3914 9.3914 9.5083 9.5083 10.2494 10.2494 10.7239 10.7239 11.5095 11.5095 12.9946 12.9946 13.5860 13.5860 15.1961 15.1961 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 0.9791 0.9791 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 ( 7652 PWs) bands (ev): -81.4573 -81.4573 -81.4573 -81.4573 -65.5777 -65.5777 -65.5777 -65.5777 -47.1489 -47.1489 -47.1489 -47.1489 -45.4430 -45.4430 -45.4427 -45.4427 -45.3865 -45.3865 -45.3863 -45.3863 -32.5335 -32.5335 -32.5335 -32.5335 -32.2565 -32.2565 -32.2564 -32.2564 -32.2320 -32.2320 -32.2319 -32.2319 1.5812 1.5812 1.5837 1.5837 5.2503 5.2503 5.2564 5.2564 7.3342 7.3342 7.3342 7.3342 7.5747 7.5747 7.5761 7.5761 7.9453 7.9453 7.9931 7.9931 8.5805 8.5805 8.5946 8.5946 9.2678 9.2678 9.3221 9.3221 9.6883 9.6883 9.7225 9.7225 10.3568 10.3568 10.3963 10.3963 12.8098 12.8098 12.8377 12.8377 13.5806 13.5808 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 0.0172 0.0172 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1573 ( 7642 PWs) bands (ev): -81.4572 -81.4572 -81.4572 -81.4572 -65.5777 -65.5777 -65.5777 -65.5777 -47.1489 -47.1489 -47.1488 -47.1488 -45.4430 -45.4430 -45.4427 -45.4427 -45.3865 -45.3865 -45.3863 -45.3863 -32.5335 -32.5335 -32.5335 -32.5335 -32.2565 -32.2565 -32.2564 -32.2564 -32.2320 -32.2320 -32.2319 -32.2319 1.6102 1.6102 1.6129 1.6129 5.2436 5.2436 5.2550 5.2550 6.8435 6.8435 6.8589 6.8589 7.7946 7.7946 7.8372 7.8372 8.0003 8.0003 8.0126 8.0126 8.5845 8.5845 8.6087 8.6087 9.2531 9.2531 9.2969 9.2969 9.6242 9.6242 9.6604 9.6604 10.7114 10.7114 10.7349 10.7349 12.7492 12.7492 12.7574 12.7574 14.6109 14.6130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.3146 ( 7648 PWs) bands (ev): -81.4573 -81.4573 -81.4573 -81.4573 -65.5777 -65.5777 -65.5777 -65.5777 -47.1489 -47.1489 -47.1489 -47.1489 -45.4430 -45.4430 -45.4427 -45.4427 -45.3865 -45.3865 -45.3863 -45.3863 -32.5335 -32.5335 -32.5335 -32.5335 -32.2565 -32.2565 -32.2564 -32.2564 -32.2320 -32.2320 -32.2319 -32.2319 1.6402 1.6402 1.6432 1.6432 5.2249 5.2249 5.2424 5.2424 6.6139 6.6139 6.6398 6.6398 7.7017 7.7017 7.7389 7.7389 8.1262 8.1262 8.1467 8.1467 8.6082 8.6082 8.6354 8.6354 9.2354 9.2354 9.2728 9.2728 9.5583 9.5583 9.5974 9.5974 10.9229 10.9229 10.9323 10.9323 13.8639 13.8639 13.8811 13.8811 14.2277 14.2277 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 k =-0.5000-0.5000 0.0000 ( 7620 PWs) bands (ev): -81.4568 -81.4568 -81.4568 -81.4568 -65.5777 -65.5777 -65.5777 -65.5777 -47.1490 -47.1490 -47.1490 -47.1490 -45.4449 -45.4449 -45.4449 -45.4449 -45.3842 -45.3842 -45.3842 -45.3842 -32.5336 -32.5336 -32.5336 -32.5336 -32.2566 -32.2566 -32.2566 -32.2566 -32.2320 -32.2320 -32.2320 -32.2320 1.8801 1.8801 1.8801 1.8801 5.0049 5.0049 5.0049 5.0049 7.3546 7.3546 7.3546 7.3546 7.7859 7.7859 7.7859 7.7859 8.0945 8.0945 8.0945 8.0945 8.4370 8.4370 8.4370 8.4370 9.2169 9.2169 9.2169 9.2169 9.4421 9.4421 9.4421 9.4421 10.3052 10.3052 10.3052 10.3052 12.4807 12.4807 12.4807 12.4807 12.6640 12.6640 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 0.4371 0.4371 0.4371 0.4371 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1573 ( 7600 PWs) bands (ev): -81.4566 -81.4566 -81.4566 -81.4566 -65.5777 -65.5777 -65.5777 -65.5777 -47.1489 -47.1489 -47.1489 -47.1489 -45.4449 -45.4449 -45.4449 -45.4449 -45.3841 -45.3841 -45.3841 -45.3841 -32.5335 -32.5335 -32.5335 -32.5335 -32.2566 -32.2566 -32.2566 -32.2566 -32.2319 -32.2319 -32.2319 -32.2319 1.8927 1.8927 1.8927 1.8927 5.1578 5.1578 5.1578 5.1578 7.2091 7.2091 7.2091 7.2091 7.2539 7.2539 7.2539 7.2539 8.2516 8.2516 8.2516 8.2516 8.3901 8.3901 8.3901 8.3901 9.1071 9.1071 9.1071 9.1071 9.4415 9.4415 9.4415 9.4415 10.5763 10.5763 10.5763 10.5763 13.1662 13.1662 13.1662 13.1662 13.3547 13.3547 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 k =-0.5000-0.5000-0.3146 ( 7632 PWs) bands (ev): -81.4571 -81.4571 -81.4571 -81.4571 -65.5777 -65.5777 -65.5777 -65.5777 -47.1491 -47.1491 -47.1491 -47.1491 -45.4450 -45.4450 -45.4450 -45.4450 -45.3842 -45.3842 -45.3842 -45.3842 -32.5336 -32.5336 -32.5336 -32.5336 -32.2566 -32.2566 -32.2566 -32.2566 -32.2320 -32.2320 -32.2320 -32.2320 1.9054 1.9054 1.9054 1.9054 5.3732 5.3732 5.3732 5.3732 6.7319 6.7319 6.7319 6.7319 7.1438 7.1438 7.1438 7.1438 8.2959 8.2959 8.2959 8.2959 8.3579 8.3579 8.3579 8.3579 9.0556 9.0556 9.0556 9.0556 9.4395 9.4395 9.4395 9.4395 10.7197 10.7197 10.7197 10.7197 14.4147 14.4147 14.4147 14.4147 14.5142 14.5142 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 the Fermi energy is 10.3017 ev ! total energy = -839.20269264 Ry Harris-Foulkes estimate = -839.20269264 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -701.23138417 Ry hartree contribution = 366.02094106 Ry xc contribution = -106.70795740 Ry ewald contribution = -397.28414979 Ry smearing contrib. (-TS) = -0.00014233 Ry convergence has been achieved in 9 iterations Writing output data file MgCoGe.save init_run : 1.71s CPU 2.01s WALL ( 1 calls) electrons : 52.18s CPU 54.03s WALL ( 1 calls) Called by init_run: wfcinit : 1.50s CPU 1.71s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 45.82s CPU 47.32s WALL ( 9 calls) sum_band : 5.98s CPU 6.07s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.27s CPU 0.28s WALL ( 10 calls) mix_rho : 0.04s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.18s WALL ( 570 calls) cegterg : 44.07s CPU 44.65s WALL ( 270 calls) Called by sum_band: sum_band:bec : 0.14s CPU 0.12s WALL ( 270 calls) addusdens : 0.09s CPU 0.09s WALL ( 9 calls) Called by *egterg: h_psi : 28.28s CPU 28.72s WALL ( 1129 calls) s_psi : 0.90s CPU 0.91s WALL ( 1129 calls) g_psi : 0.10s CPU 0.09s WALL ( 829 calls) cdiaghg : 9.78s CPU 9.82s WALL ( 1099 calls) cegterg:over : 2.15s CPU 2.09s WALL ( 829 calls) cegterg:upda : 1.62s CPU 1.71s WALL ( 829 calls) cegterg:last : 0.62s CPU 0.63s WALL ( 270 calls) cdiaghg:chol : 0.54s CPU 0.58s WALL ( 1099 calls) cdiaghg:inve : 0.38s CPU 0.37s WALL ( 1099 calls) cdiaghg:para : 0.60s CPU 0.66s WALL ( 2198 calls) Called by h_psi: h_psi:vloc : 24.88s CPU 25.30s WALL ( 1129 calls) h_psi:vnl : 3.26s CPU 3.28s WALL ( 1129 calls) add_vuspsi : 1.54s CPU 1.57s WALL ( 1129 calls) General routines calbec : 2.28s CPU 2.30s WALL ( 1399 calls) fft : 0.11s CPU 0.09s WALL ( 294 calls) ffts : 0.02s CPU 0.02s WALL ( 76 calls) fftw : 27.66s CPU 28.25s WALL ( 254708 calls) interpolate : 0.05s CPU 0.04s WALL ( 76 calls) Parallel routines fft_scatter : 10.00s CPU 10.22s WALL ( 255078 calls) PWSCF : 0m57.43s CPU 1m 3.02s WALL This run was terminated on: 17:15:27 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=