Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 6:36 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 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 50 50 14 2796 2796 403 Max 51 51 16 2801 2801 410 Sum 1813 1813 511 100691 100691 14713 bravais-lattice index = 14 lattice parameter (alat) = 9.0764 a.u. unit-cell volume = 1043.3672 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 170.00 number of Kohn-Sham states= 204 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 9.076354 celldm(2)= 1.000000 celldm(3)= 1.611285 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.611285 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.620623 ) 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 Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Mn 15.00 54.93800 Mn( 1.00) Co 17.00 58.93320 Co( 1.00) 24 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8056423 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8056423 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8056423 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8056423 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8056423 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8056423 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8056423 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8056423 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8056423 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8056423 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8056423 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8056423 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 14 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 0.2068743), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2068743), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2068743), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2068743), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2068743), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2068743), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2068743), wk = 0.0370370 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 = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 100691 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.23 Mb ( 716, 204) NL pseudopotentials 2.01 Mb ( 358, 368) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 2799) G-vector shells 0.01 Mb ( 1323) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.92 Mb ( 716, 816) Each subspace H/S matrix 0.64 Mb ( 204, 204) Each matrix 2.29 Mb ( 368, 2, 204) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 169.99477, renormalised to 170.00000 Starting wfc are 216 randomized atomic wfcs total cpu time spent up to now is 6.9 secs per-process dynamical memory: 66.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 total cpu time spent up to now is 30.5 secs total energy = -2520.99852659 Ry Harris-Foulkes estimate = -2530.45831131 Ry estimated scf accuracy < 11.23579565 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-03, avg # of iterations = 3.2 total cpu time spent up to now is 51.5 secs total energy = -2517.69149899 Ry Harris-Foulkes estimate = -2565.22640909 Ry estimated scf accuracy < 228.72570900 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-03, avg # of iterations = 4.1 total cpu time spent up to now is 76.7 secs total energy = -2526.89782250 Ry Harris-Foulkes estimate = -2531.21276796 Ry estimated scf accuracy < 13.15754165 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-03, avg # of iterations = 2.1 total cpu time spent up to now is 91.7 secs total energy = -2527.49893116 Ry Harris-Foulkes estimate = -2529.31238949 Ry estimated scf accuracy < 19.79706937 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-03, avg # of iterations = 1.1 total cpu time spent up to now is 103.9 secs total energy = -2528.38498488 Ry Harris-Foulkes estimate = -2529.21565814 Ry estimated scf accuracy < 7.72425102 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-03, avg # of iterations = 1.0 total cpu time spent up to now is 116.1 secs total energy = -2528.88502761 Ry Harris-Foulkes estimate = -2528.92958490 Ry estimated scf accuracy < 2.30371463 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-03, avg # of iterations = 1.0 total cpu time spent up to now is 128.3 secs total energy = -2528.85368199 Ry Harris-Foulkes estimate = -2528.89842426 Ry estimated scf accuracy < 0.93327385 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-04, avg # of iterations = 1.0 total cpu time spent up to now is 140.5 secs total energy = -2528.87169494 Ry Harris-Foulkes estimate = -2528.87342089 Ry estimated scf accuracy < 0.01522985 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.96E-06, avg # of iterations = 1.3 total cpu time spent up to now is 152.9 secs total energy = -2528.87248118 Ry Harris-Foulkes estimate = -2528.87278241 Ry estimated scf accuracy < 0.00286496 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-06, avg # of iterations = 2.1 total cpu time spent up to now is 166.5 secs total energy = -2528.87267902 Ry Harris-Foulkes estimate = -2528.87276355 Ry estimated scf accuracy < 0.00171060 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-06, avg # of iterations = 1.0 total cpu time spent up to now is 178.7 secs total energy = -2528.87271409 Ry Harris-Foulkes estimate = -2528.87271772 Ry estimated scf accuracy < 0.00007953 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-08, avg # of iterations = 2.6 total cpu time spent up to now is 192.7 secs total energy = -2528.87271575 Ry Harris-Foulkes estimate = -2528.87271717 Ry estimated scf accuracy < 0.00002501 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 1.2 total cpu time spent up to now is 205.2 secs total energy = -2528.87271633 Ry Harris-Foulkes estimate = -2528.87271660 Ry estimated scf accuracy < 0.00000242 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-09, avg # of iterations = 2.3 total cpu time spent up to now is 219.0 secs total energy = -2528.87271655 Ry Harris-Foulkes estimate = -2528.87271661 Ry estimated scf accuracy < 0.00000082 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-10, avg # of iterations = 1.0 total cpu time spent up to now is 231.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12575 PWs) bands (ev): -76.4406 -76.4406 -76.4387 -76.4387 -76.3876 -76.3876 -76.3876 -76.3876 -76.3873 -76.3873 -76.3873 -76.3873 -63.4019 -63.4019 -63.4000 -63.4000 -63.3956 -63.3956 -63.3900 -63.3900 -42.1506 -42.1506 -42.1504 -42.1504 -42.1267 -42.1267 -42.1266 -42.1266 -42.0163 -42.0163 -42.0156 -42.0156 -40.5189 -40.5189 -40.5187 -40.5187 -40.4699 -40.4699 -40.4698 -40.4698 -40.2995 -40.2995 -40.2989 -40.2989 -40.2742 -40.2742 -40.2738 -40.2738 -40.2728 -40.2728 -40.2720 -40.2720 -40.2313 -40.2313 -40.2309 -40.2309 -33.1586 -33.1586 -33.1482 -33.1482 -33.1317 -33.1317 -33.1204 -33.1204 -31.9562 -31.9562 -31.9524 -31.9524 -31.9517 -31.9517 -31.9352 -31.9352 -31.9241 -31.9241 -31.9125 -31.9125 -31.9089 -31.9089 -31.9075 -31.9075 4.5999 4.5999 5.8052 5.8052 8.6997 8.6997 10.9720 10.9720 11.0165 11.0165 11.2617 11.2617 11.2688 11.2688 11.3983 11.3983 11.5604 11.5604 11.8243 11.8243 11.9711 11.9711 12.0008 12.0008 12.2110 12.2110 12.2168 12.2168 12.8705 12.8705 12.9051 12.9051 12.9085 12.9085 12.9702 12.9702 13.0009 13.0009 13.3284 13.3284 13.3404 13.3404 13.5608 13.5608 13.5628 13.5628 13.6510 13.6510 13.8363 13.8363 13.8540 13.8540 14.1304 14.1304 14.2144 14.2144 14.2421 14.2421 14.3975 14.3975 14.4821 14.4821 14.5339 14.5339 14.7714 14.7714 14.8132 14.8132 14.8993 14.8993 14.9073 14.9073 14.9230 14.9230 14.9618 14.9618 14.9723 14.9723 15.0287 15.0287 15.0420 15.0420 15.0770 15.0770 15.1037 15.1037 15.4931 15.4931 15.5670 15.5670 15.5680 15.5680 15.6355 15.6355 15.6607 15.6607 15.8658 15.8658 15.8780 15.8780 15.9646 15.9646 15.9686 15.9686 16.1858 16.1858 16.1873 16.1873 16.5311 16.5311 17.1054 17.1054 17.1075 17.1075 17.6276 17.6276 18.0247 18.0247 18.0346 18.0346 18.3534 18.3534 18.3830 18.3830 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2069 ( 12606 PWs) bands (ev): -76.4405 -76.4405 -76.4402 -76.4402 -76.3879 -76.3879 -76.3879 -76.3879 -76.3871 -76.3871 -76.3871 -76.3871 -63.4014 -63.4014 -63.4008 -63.4008 -63.3972 -63.3972 -63.3929 -63.3929 -42.1507 -42.1507 -42.1504 -42.1504 -42.1269 -42.1269 -42.1265 -42.1265 -42.0163 -42.0163 -42.0161 -42.0161 -40.5190 -40.5190 -40.5187 -40.5187 -40.4700 -40.4700 -40.4698 -40.4698 -40.2994 -40.2994 -40.2989 -40.2989 -40.2742 -40.2742 -40.2741 -40.2741 -40.2727 -40.2727 -40.2724 -40.2724 -40.2312 -40.2312 -40.2308 -40.2308 -33.1567 -33.1567 -33.1517 -33.1517 -33.1279 -33.1279 -33.1226 -33.1226 -31.9552 -31.9552 -31.9536 -31.9536 -31.9490 -31.9490 -31.9416 -31.9416 -31.9176 -31.9176 -31.9116 -31.9116 -31.9103 -31.9103 -31.9098 -31.9098 4.8250 4.8250 5.3971 5.3971 9.2973 9.2973 10.3321 10.3321 11.1250 11.1250 11.1668 11.1668 11.3427 11.3427 11.3556 11.3556 11.5312 11.5312 11.5660 11.5660 12.0351 12.0351 12.1831 12.1831 12.5534 12.5534 12.5535 12.5535 12.7965 12.7965 12.8043 12.8043 12.9718 12.9718 13.0344 13.0344 13.0537 13.0537 13.1900 13.1900 13.2050 13.2050 13.3666 13.3666 13.7685 13.7685 13.7740 13.7740 14.0500 14.0500 14.0519 14.0519 14.1003 14.1003 14.1031 14.1031 14.2876 14.2876 14.4161 14.4161 14.4291 14.4291 14.4429 14.4429 14.7031 14.7031 14.7554 14.7554 14.7615 14.7615 14.7941 14.7941 14.9465 14.9465 14.9749 14.9749 15.0044 15.0044 15.0345 15.0345 15.0479 15.0479 15.0609 15.0609 15.1132 15.1132 15.1558 15.1558 15.5964 15.5964 15.6118 15.6118 15.6605 15.6605 15.6799 15.6799 15.7948 15.7948 15.8111 15.8111 15.8359 15.8359 15.8494 15.8494 16.1830 16.1830 16.1839 16.1839 16.3233 16.3233 16.7504 16.7504 17.1920 17.1920 17.2037 17.2037 17.6965 17.6965 17.6994 17.6994 19.0118 19.0118 19.0494 19.0494 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.1925-0.0000 ( 12625 PWs) bands (ev): -76.4372 -76.4372 -76.4366 -76.4366 -76.3913 -76.3913 -76.3908 -76.3908 -76.3881 -76.3881 -76.3877 -76.3877 -63.4030 -63.4030 -63.4004 -63.4004 -63.3971 -63.3971 -63.3945 -63.3945 -42.1454 -42.1454 -42.1451 -42.1451 -42.1230 -42.1230 -42.1227 -42.1227 -42.0226 -42.0226 -42.0223 -42.0223 -40.5112 -40.5112 -40.5109 -40.5109 -40.4637 -40.4637 -40.4636 -40.4636 -40.2983 -40.2983 -40.2977 -40.2977 -40.2881 -40.2881 -40.2880 -40.2880 -40.2736 -40.2736 -40.2731 -40.2731 -40.2359 -40.2359 -40.2354 -40.2354 -33.1571 -33.1571 -33.1467 -33.1467 -33.1333 -33.1333 -33.1222 -33.1222 -31.9552 -31.9552 -31.9524 -31.9524 -31.9510 -31.9510 -31.9337 -31.9337 -31.9264 -31.9264 -31.9130 -31.9130 -31.9098 -31.9098 -31.9073 -31.9073 4.7518 4.7518 5.8949 5.8949 8.8872 8.8872 10.3039 10.3039 11.0733 11.0733 11.2745 11.2745 11.3155 11.3155 11.5094 11.5094 11.6342 11.6342 11.8558 11.8558 12.0411 12.0411 12.1949 12.1949 12.3042 12.3042 12.3997 12.3997 12.8372 12.8372 12.8580 12.8580 12.9304 12.9304 12.9715 12.9715 13.0334 13.0334 13.3936 13.3936 13.4244 13.4244 13.4812 13.4812 13.5221 13.5221 13.5573 13.5573 13.6211 13.6211 13.7591 13.7591 14.0347 14.0347 14.0955 14.0955 14.1397 14.1397 14.3021 14.3021 14.3475 14.3475 14.3712 14.3712 14.7025 14.7025 14.7276 14.7276 14.8236 14.8236 14.9181 14.9181 14.9381 14.9381 14.9872 14.9872 15.0099 15.0099 15.0330 15.0330 15.0606 15.0606 15.0838 15.0838 15.1191 15.1191 15.3509 15.3509 15.5203 15.5203 15.5968 15.5968 15.6160 15.6160 15.6440 15.6440 15.8076 15.8076 15.8360 15.8360 15.8729 15.8729 15.9389 15.9389 15.9734 15.9734 16.0321 16.0321 16.4880 16.4880 16.5723 16.5723 16.8870 16.8870 17.3193 17.3193 17.8914 17.8914 17.9228 17.9228 18.3719 18.3719 18.9486 18.9486 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9009 0.9009 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 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 0.1925 0.2069 ( 12572 PWs) bands (ev): -76.4369 -76.4369 -76.4367 -76.4367 -76.3905 -76.3905 -76.3902 -76.3902 -76.3874 -76.3874 -76.3871 -76.3871 -63.4002 -63.4002 -63.3990 -63.3990 -63.3940 -63.3940 -63.3935 -63.3935 -42.1451 -42.1451 -42.1450 -42.1450 -42.1228 -42.1228 -42.1226 -42.1226 -42.0224 -42.0224 -42.0223 -42.0223 -40.5110 -40.5110 -40.5109 -40.5109 -40.4636 -40.4636 -40.4636 -40.4636 -40.2980 -40.2980 -40.2976 -40.2976 -40.2880 -40.2880 -40.2880 -40.2880 -40.2734 -40.2734 -40.2732 -40.2732 -40.2357 -40.2357 -40.2354 -40.2354 -33.1552 -33.1552 -33.1503 -33.1503 -33.1294 -33.1294 -33.1243 -33.1243 -31.9547 -31.9547 -31.9532 -31.9532 -31.9479 -31.9479 -31.9405 -31.9405 -31.9198 -31.9198 -31.9136 -31.9136 -31.9102 -31.9102 -31.9084 -31.9084 4.9688 4.9688 5.5145 5.5145 9.4300 9.4300 10.2027 10.2027 10.8649 10.8649 11.0181 11.0181 11.2237 11.2237 11.6224 11.6224 11.6404 11.6404 11.6560 11.6560 12.1329 12.1329 12.2529 12.2529 12.5964 12.5964 12.6285 12.6285 12.7374 12.7374 12.8668 12.8668 12.9885 12.9885 13.0397 13.0397 13.1035 13.1035 13.2380 13.2380 13.2615 13.2615 13.2843 13.2843 13.7336 13.7336 13.7547 13.7547 13.8368 13.8368 13.9267 13.9267 14.0211 14.0211 14.0644 14.0644 14.1263 14.1263 14.1666 14.1666 14.2469 14.2469 14.3274 14.3274 14.6874 14.6874 14.7055 14.7055 14.7670 14.7670 14.8143 14.8143 14.9312 14.9312 14.9510 14.9510 14.9857 14.9857 15.0203 15.0203 15.0567 15.0567 15.0915 15.0915 15.1623 15.1623 15.2054 15.2054 15.5742 15.5742 15.6213 15.6213 15.6456 15.6456 15.6970 15.6970 15.7462 15.7462 15.7674 15.7674 15.7913 15.7913 16.0184 16.0184 16.0273 16.0273 16.0490 16.0490 16.4170 16.4170 16.5096 16.5096 16.9117 16.9117 17.0115 17.0115 17.3445 17.3445 17.4868 17.4868 18.9503 18.9503 19.6778 19.6778 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3849-0.0000 ( 12578 PWs) bands (ev): -76.4293 -76.4293 -76.4287 -76.4287 -76.3986 -76.3986 -76.3983 -76.3983 -76.3874 -76.3874 -76.3868 -76.3868 -63.4002 -63.4002 -63.3985 -63.3985 -63.3960 -63.3960 -63.3927 -63.3927 -42.1376 -42.1376 -42.1372 -42.1372 -42.1073 -42.1073 -42.1070 -42.1070 -42.0397 -42.0397 -42.0394 -42.0394 -40.4968 -40.4968 -40.4965 -40.4965 -40.4413 -40.4413 -40.4412 -40.4412 -40.3257 -40.3257 -40.3255 -40.3255 -40.2929 -40.2929 -40.2924 -40.2924 -40.2762 -40.2762 -40.2756 -40.2756 -40.2449 -40.2449 -40.2446 -40.2446 -33.1529 -33.1529 -33.1427 -33.1427 -33.1374 -33.1374 -33.1267 -33.1267 -31.9555 -31.9555 -31.9497 -31.9497 -31.9482 -31.9482 -31.9310 -31.9310 -31.9308 -31.9308 -31.9154 -31.9154 -31.9118 -31.9118 -31.9059 -31.9059 5.1065 5.1065 6.0899 6.0899 9.3446 9.3446 9.5285 9.5285 10.7818 10.7818 11.2559 11.2559 11.4268 11.4268 11.6173 11.6173 11.8690 11.8690 12.1682 12.1682 12.2493 12.2493 12.3486 12.3486 12.4238 12.4238 12.5315 12.5315 12.7853 12.7853 12.8039 12.8039 12.9582 12.9582 13.1160 13.1160 13.1693 13.1693 13.2171 13.2171 13.2270 13.2270 13.3652 13.3652 13.3885 13.3885 13.5436 13.5436 13.6427 13.6427 13.7670 13.7670 13.8090 13.8090 13.8330 13.8330 13.9127 13.9127 13.9284 13.9284 13.9449 13.9449 14.4611 14.4611 14.5565 14.5565 14.6464 14.6464 14.6789 14.6789 14.6988 14.6988 14.7760 14.7760 14.9167 14.9167 14.9434 14.9434 14.9726 14.9726 15.0489 15.0489 15.1285 15.1285 15.1605 15.1605 15.2324 15.2324 15.2634 15.2634 15.5101 15.5101 15.5677 15.5677 15.6210 15.6210 15.6665 15.6665 15.6981 15.6981 15.7786 15.7786 15.8491 15.8491 15.8948 15.8948 15.9281 15.9281 16.3447 16.3447 16.4020 16.4020 16.8280 16.8280 16.9438 16.9438 17.3143 17.3143 17.9914 17.9914 18.3005 18.3005 19.4785 19.4785 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 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 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 0.3849 0.2069 ( 12620 PWs) bands (ev): -76.4293 -76.4293 -76.4289 -76.4289 -76.3988 -76.3988 -76.3987 -76.3987 -76.3880 -76.3880 -76.3875 -76.3875 -63.4029 -63.4029 -63.4010 -63.4010 -63.3957 -63.3957 -63.3940 -63.3940 -42.1377 -42.1377 -42.1374 -42.1374 -42.1073 -42.1073 -42.1072 -42.1072 -42.0396 -42.0396 -42.0395 -42.0395 -40.4969 -40.4969 -40.4967 -40.4967 -40.4414 -40.4414 -40.4413 -40.4413 -40.3257 -40.3257 -40.3256 -40.3256 -40.2929 -40.2929 -40.2926 -40.2926 -40.2761 -40.2761 -40.2758 -40.2758 -40.2450 -40.2450 -40.2447 -40.2447 -33.1513 -33.1513 -33.1469 -33.1469 -33.1331 -33.1331 -33.1285 -33.1285 -31.9547 -31.9547 -31.9523 -31.9523 -31.9444 -31.9444 -31.9379 -31.9379 -31.9243 -31.9243 -31.9183 -31.9183 -31.9098 -31.9098 -31.9071 -31.9071 5.3002 5.3002 5.7753 5.7753 9.6837 9.6837 9.7622 9.7622 10.4864 10.4864 10.8711 10.8711 11.4061 11.4061 11.7999 11.7999 11.8554 11.8554 11.9240 11.9240 12.1767 12.1767 12.2955 12.2955 12.6435 12.6435 12.7926 12.7926 12.8768 12.8768 12.9573 12.9573 12.9979 12.9979 13.0192 13.0192 13.1355 13.1355 13.2206 13.2206 13.2367 13.2367 13.3470 13.3470 13.4246 13.4246 13.5940 13.5940 13.6257 13.6257 13.6995 13.6995 13.8115 13.8115 13.8307 13.8307 13.8484 13.8484 13.8774 13.8774 13.9269 13.9269 14.2230 14.2230 14.5979 14.5979 14.6612 14.6612 14.7250 14.7250 14.7482 14.7482 14.8541 14.8541 14.8862 14.8862 14.9601 14.9601 15.0118 15.0118 15.0515 15.0515 15.0903 15.0903 15.1983 15.1983 15.2186 15.2186 15.2778 15.2778 15.3589 15.3589 15.5903 15.5903 15.6852 15.6852 15.6975 15.6975 15.7164 15.7164 15.7687 15.7687 15.9045 15.9045 15.9593 15.9593 15.9692 15.9692 16.0678 16.0678 16.5504 16.5504 16.8397 16.8397 17.0689 17.0689 17.1113 17.1113 17.3383 17.3383 18.1918 18.1918 19.5298 19.5298 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.8351 0.8351 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 12602 PWs) bands (ev): -76.4235 -76.4235 -76.4229 -76.4229 -76.4051 -76.4051 -76.4050 -76.4050 -76.3872 -76.3872 -76.3866 -76.3866 -63.4002 -63.4002 -63.3979 -63.3979 -63.3974 -63.3974 -63.3953 -63.3953 -42.1352 -42.1352 -42.1348 -42.1348 -42.0918 -42.0918 -42.0917 -42.0917 -42.0545 -42.0545 -42.0543 -42.0543 -40.4910 -40.4910 -40.4907 -40.4907 -40.4171 -40.4171 -40.4170 -40.4170 -40.3561 -40.3561 -40.3561 -40.3561 -40.2883 -40.2883 -40.2883 -40.2883 -40.2792 -40.2792 -40.2790 -40.2790 -40.2496 -40.2496 -40.2495 -40.2495 -33.1497 -33.1497 -33.1407 -33.1407 -33.1394 -33.1394 -33.1302 -33.1302 -31.9561 -31.9561 -31.9476 -31.9476 -31.9463 -31.9463 -31.9341 -31.9341 -31.9291 -31.9291 -31.9173 -31.9173 -31.9129 -31.9129 -31.9052 -31.9052 5.3215 5.3215 6.1967 6.1967 9.1325 9.1325 9.6956 9.6956 10.5807 10.5807 11.3646 11.3646 11.4853 11.4853 11.5442 11.5442 12.0592 12.0592 12.0979 12.0979 12.2356 12.2356 12.4302 12.4302 12.6078 12.6078 12.6699 12.6699 12.7991 12.7991 12.8899 12.8899 13.0021 13.0021 13.0747 13.0747 13.0763 13.0763 13.2406 13.2406 13.2609 13.2609 13.3109 13.3109 13.3466 13.3466 13.3750 13.3750 13.4721 13.4721 13.5152 13.5152 13.5393 13.5393 13.7564 13.7564 13.8470 13.8470 14.0430 14.0430 14.1306 14.1306 14.1561 14.1561 14.5005 14.5005 14.5288 14.5288 14.6365 14.6365 14.7024 14.7024 14.8278 14.8278 14.8813 14.8813 14.9155 14.9155 14.9540 14.9540 14.9574 14.9574 15.0087 15.0087 15.0415 15.0415 15.1235 15.1235 15.3720 15.3720 15.4558 15.4558 15.4707 15.4707 15.5383 15.5383 15.6351 15.6351 15.7201 15.7201 15.8308 15.8308 15.8899 15.8899 15.9058 15.9058 15.9648 15.9648 15.9682 15.9682 16.1024 16.1024 16.8303 16.8303 17.0447 17.0447 17.0956 17.0956 17.8459 17.8459 18.8646 18.8646 19.0599 19.0599 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6587 0.6587 0.0041 0.0041 0.0014 0.0014 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2069 ( 12624 PWs) bands (ev): -76.4230 -76.4230 -76.4226 -76.4226 -76.4054 -76.4054 -76.4052 -76.4052 -76.3881 -76.3881 -76.3873 -76.3873 -63.4018 -63.4018 -63.4003 -63.4003 -63.3962 -63.3962 -63.3960 -63.3960 -42.1354 -42.1354 -42.1351 -42.1351 -42.0918 -42.0918 -42.0918 -42.0918 -42.0544 -42.0544 -42.0542 -42.0542 -40.4911 -40.4911 -40.4908 -40.4908 -40.4170 -40.4170 -40.4170 -40.4170 -40.3560 -40.3560 -40.3560 -40.3560 -40.2885 -40.2885 -40.2884 -40.2884 -40.2792 -40.2792 -40.2792 -40.2792 -40.2497 -40.2497 -40.2495 -40.2495 -33.1484 -33.1484 -33.1449 -33.1449 -33.1351 -33.1351 -33.1315 -33.1315 -31.9550 -31.9550 -31.9517 -31.9517 -31.9416 -31.9416 -31.9362 -31.9362 -31.9268 -31.9268 -31.9214 -31.9214 -31.9096 -31.9096 -31.9064 -31.9064 5.4975 5.4975 5.9229 5.9229 9.3894 9.3894 10.0506 10.0506 10.1325 10.1325 10.9154 10.9154 11.5162 11.5162 11.9035 11.9035 11.9615 11.9615 12.0060 12.0060 12.1578 12.1578 12.4265 12.4265 12.6328 12.6328 12.7586 12.7586 12.8984 12.8984 13.0391 13.0391 13.0946 13.0946 13.1057 13.1057 13.1475 13.1475 13.1893 13.1893 13.2648 13.2648 13.2936 13.2936 13.3073 13.3073 13.3257 13.3257 13.5454 13.5454 13.5660 13.5660 13.6468 13.6468 13.6655 13.6655 13.7323 13.7323 13.7484 13.7484 13.9605 13.9605 14.1249 14.1249 14.6617 14.6617 14.7046 14.7046 14.7554 14.7554 14.7804 14.7804 14.8288 14.8288 14.8404 14.8404 14.8803 14.8803 14.9404 14.9404 14.9815 14.9815 15.0399 15.0399 15.0781 15.0781 15.2061 15.2061 15.2264 15.2264 15.3598 15.3598 15.4528 15.4528 15.6453 15.6453 15.6660 15.6660 15.6892 15.6892 15.7217 15.7217 15.7531 15.7531 15.9034 15.9034 15.9268 15.9268 16.3572 16.3572 16.3757 16.3757 16.7900 16.7900 16.8786 16.8786 17.2217 17.2217 17.5393 17.5393 18.0370 18.0370 18.7411 18.7411 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8250 0.8250 0.0051 0.0051 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 12591 PWs) bands (ev): -76.4317 -76.4317 -76.4311 -76.4311 -76.3961 -76.3961 -76.3960 -76.3960 -76.3878 -76.3878 -76.3870 -76.3870 -63.4018 -63.4018 -63.3977 -63.3977 -63.3971 -63.3971 -63.3928 -63.3928 -42.1390 -42.1390 -42.1384 -42.1384 -42.1128 -42.1128 -42.1124 -42.1124 -42.0346 -42.0346 -42.0342 -42.0342 -40.5000 -40.5000 -40.4994 -40.4994 -40.4495 -40.4495 -40.4490 -40.4490 -40.3146 -40.3146 -40.3144 -40.3144 -40.2944 -40.2944 -40.2938 -40.2938 -40.2745 -40.2745 -40.2739 -40.2739 -40.2435 -40.2435 -40.2430 -40.2430 -33.1541 -33.1541 -33.1439 -33.1439 -33.1362 -33.1362 -33.1254 -33.1254 -31.9556 -31.9556 -31.9507 -31.9507 -31.9485 -31.9485 -31.9318 -31.9318 -31.9295 -31.9295 -31.9147 -31.9147 -31.9116 -31.9116 -31.9060 -31.9060 5.0081 5.0081 6.0382 6.0382 9.2226 9.2226 9.7861 9.7861 10.9432 10.9432 10.9744 10.9744 11.3691 11.3691 11.7329 11.7329 11.8558 11.8558 12.0005 12.0005 12.1487 12.1487 12.2683 12.2683 12.4387 12.4387 12.6104 12.6104 12.6642 12.6642 12.8526 12.8526 12.9938 12.9938 13.0931 13.0931 13.1207 13.1207 13.2734 13.2734 13.3005 13.3005 13.4709 13.4709 13.4939 13.4939 13.5474 13.5474 13.6137 13.6137 13.6773 13.6773 13.8057 13.8057 13.8963 13.8963 13.9101 13.9101 14.0334 14.0334 14.1261 14.1261 14.4734 14.4734 14.6222 14.6222 14.6573 14.6573 14.7221 14.7221 14.7719 14.7719 14.8288 14.8288 14.9259 14.9259 14.9349 14.9349 14.9441 14.9441 14.9765 14.9765 15.0883 15.0883 15.2057 15.2057 15.2536 15.2536 15.5110 15.5110 15.5858 15.5858 15.6058 15.6058 15.6525 15.6525 15.7020 15.7020 15.7153 15.7153 15.7726 15.7726 15.8291 15.8291 15.8905 15.8905 16.0270 16.0270 16.0490 16.0490 16.5931 16.5931 16.7971 16.7971 16.9783 16.9783 17.3514 17.3514 18.1877 18.1877 18.3893 18.3893 19.0828 19.0828 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 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 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 0.2887 0.2069 ( 12600 PWs) bands (ev): -76.4313 -76.4313 -76.4311 -76.4311 -76.3965 -76.3965 -76.3964 -76.3964 -76.3875 -76.3875 -76.3874 -76.3874 -63.4014 -63.4014 -63.4001 -63.4001 -63.3958 -63.3958 -63.3932 -63.3932 -42.1390 -42.1390 -42.1385 -42.1385 -42.1129 -42.1129 -42.1125 -42.1125 -42.0344 -42.0344 -42.0342 -42.0342 -40.5000 -40.5000 -40.4995 -40.4995 -40.4496 -40.4496 -40.4491 -40.4491 -40.3146 -40.3146 -40.3144 -40.3144 -40.2943 -40.2943 -40.2939 -40.2939 -40.2743 -40.2743 -40.2740 -40.2740 -40.2434 -40.2434 -40.2432 -40.2432 -33.1524 -33.1524 -33.1479 -33.1479 -33.1320 -33.1320 -33.1272 -33.1272 -31.9557 -31.9557 -31.9508 -31.9508 -31.9464 -31.9464 -31.9383 -31.9383 -31.9236 -31.9236 -31.9155 -31.9155 -31.9120 -31.9120 -31.9063 -31.9063 5.2090 5.2090 5.7051 5.7051 9.6617 9.6617 9.8988 9.8988 10.6923 10.6923 10.8962 10.8962 11.1373 11.1373 11.5541 11.5541 11.8678 11.8678 11.9591 11.9591 12.2261 12.2261 12.2648 12.2648 12.6392 12.6392 12.6610 12.6610 12.7693 12.7693 12.9628 12.9628 13.0205 13.0205 13.0826 13.0826 13.1666 13.1666 13.2200 13.2200 13.2498 13.2498 13.3498 13.3498 13.5892 13.5892 13.6100 13.6100 13.7047 13.7047 13.7353 13.7353 13.7967 13.7967 13.8609 13.8609 13.9095 13.9095 13.9513 13.9513 14.0867 14.0867 14.2819 14.2819 14.5388 14.5388 14.5921 14.5921 14.7644 14.7644 14.7989 14.7989 14.8615 14.8615 14.8816 14.8816 14.9926 14.9926 15.0289 15.0289 15.0778 15.0778 15.1084 15.1084 15.1449 15.1449 15.1933 15.1933 15.5189 15.5189 15.5439 15.5439 15.5938 15.5938 15.7049 15.7049 15.7219 15.7219 15.7374 15.7374 15.7745 15.7745 15.8276 15.8276 15.9398 15.9398 16.1116 16.1116 16.1507 16.1507 16.3803 16.3803 16.4726 16.4726 16.7291 16.7291 17.6571 17.6571 17.7370 17.7370 18.8384 18.8384 19.1653 19.1653 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.4811-0.0000 ( 12613 PWs) bands (ev): -76.4228 -76.4228 -76.4224 -76.4224 -76.4052 -76.4052 -76.4052 -76.4052 -76.3878 -76.3878 -76.3874 -76.3874 -63.4013 -63.4013 -63.3984 -63.3984 -63.3979 -63.3979 -63.3947 -63.3947 -42.1349 -42.1349 -42.1342 -42.1342 -42.0932 -42.0932 -42.0928 -42.0928 -42.0538 -42.0538 -42.0535 -42.0535 -40.4904 -40.4904 -40.4894 -40.4894 -40.4216 -40.4216 -40.4208 -40.4208 -40.3525 -40.3525 -40.3522 -40.3522 -40.2897 -40.2897 -40.2885 -40.2885 -40.2757 -40.2757 -40.2749 -40.2749 -40.2534 -40.2534 -40.2530 -40.2530 -33.1497 -33.1497 -33.1407 -33.1407 -33.1394 -33.1394 -33.1302 -33.1302 -31.9568 -31.9568 -31.9472 -31.9472 -31.9456 -31.9456 -31.9330 -31.9330 -31.9305 -31.9305 -31.9169 -31.9169 -31.9140 -31.9140 -31.9046 -31.9046 5.3113 5.3113 6.1928 6.1928 9.3711 9.3711 9.6853 9.6853 10.6701 10.6701 10.7357 10.7357 11.4869 11.4869 11.7211 11.7211 11.7788 11.7788 12.2473 12.2473 12.2746 12.2746 12.5333 12.5333 12.5596 12.5596 12.6492 12.6492 12.7787 12.7787 12.8578 12.8578 12.9829 12.9829 13.0816 13.0816 13.1664 13.1664 13.1907 13.1907 13.2488 13.2488 13.3020 13.3020 13.3846 13.3846 13.4105 13.4105 13.5567 13.5567 13.5962 13.5962 13.6303 13.6303 13.7236 13.7236 13.7765 13.7765 14.0073 14.0073 14.1275 14.1275 14.2826 14.2826 14.5327 14.5327 14.5740 14.5740 14.6283 14.6283 14.7114 14.7114 14.7482 14.7482 14.7731 14.7731 14.8581 14.8581 14.9018 14.9018 14.9937 14.9937 15.1258 15.1258 15.2329 15.2329 15.2576 15.2576 15.3039 15.3039 15.4031 15.4031 15.4276 15.4276 15.6113 15.6113 15.6814 15.6814 15.6976 15.6976 15.7659 15.7659 15.8405 15.8405 15.9005 15.9005 15.9427 15.9427 16.0633 16.0633 16.0784 16.0784 16.4004 16.4004 16.6301 16.6301 17.2351 17.2351 18.2742 18.2742 18.8123 18.8123 20.1423 20.1423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9966 0.9966 0.1641 0.1641 0.0315 0.0315 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.2069 ( 12630 PWs) bands (ev): -76.4232 -76.4232 -76.4228 -76.4228 -76.4053 -76.4053 -76.4052 -76.4052 -76.3878 -76.3878 -76.3873 -76.3873 -63.4013 -63.4013 -63.4008 -63.4008 -63.3964 -63.3964 -63.3963 -63.3963 -42.1350 -42.1350 -42.1342 -42.1342 -42.0932 -42.0932 -42.0928 -42.0928 -42.0539 -42.0539 -42.0536 -42.0536 -40.4904 -40.4904 -40.4894 -40.4894 -40.4215 -40.4215 -40.4208 -40.4208 -40.3526 -40.3526 -40.3522 -40.3522 -40.2897 -40.2897 -40.2885 -40.2885 -40.2757 -40.2757 -40.2750 -40.2750 -40.2534 -40.2534 -40.2530 -40.2530 -33.1484 -33.1484 -33.1449 -33.1449 -33.1352 -33.1352 -33.1315 -33.1315 -31.9569 -31.9569 -31.9483 -31.9483 -31.9437 -31.9437 -31.9347 -31.9347 -31.9288 -31.9288 -31.9187 -31.9187 -31.9131 -31.9131 -31.9046 -31.9046 5.4885 5.4885 5.9170 5.9170 9.6035 9.6035 10.0174 10.0174 10.3775 10.3775 10.8115 10.8115 11.0955 11.0955 11.3658 11.3658 12.0706 12.0706 12.2026 12.2026 12.2700 12.2700 12.3846 12.3846 12.6470 12.6470 12.7203 12.7203 12.7883 12.7883 12.9766 12.9766 13.0943 13.0943 13.1341 13.1341 13.1939 13.1939 13.2260 13.2260 13.2886 13.2886 13.3434 13.3434 13.3688 13.3688 13.4266 13.4266 13.4693 13.4693 13.5625 13.5625 13.6780 13.6780 13.7375 13.7375 13.7583 13.7583 13.8009 13.8009 14.0589 14.0589 14.2341 14.2341 14.4282 14.4282 14.6107 14.6107 14.6905 14.6905 14.7441 14.7441 14.7877 14.7877 14.8571 14.8571 14.9716 14.9716 15.0022 15.0022 15.0838 15.0838 15.1456 15.1456 15.1754 15.1754 15.2512 15.2512 15.2657 15.2657 15.3599 15.3599 15.5056 15.5056 15.6219 15.6219 15.6822 15.6822 15.7050 15.7050 15.7338 15.7338 15.7926 15.7926 15.8222 15.8222 15.9280 15.9280 16.1040 16.1040 16.2231 16.2231 16.3076 16.3076 16.7554 16.7554 17.5299 17.5299 18.1957 18.1957 18.3340 18.3340 19.0195 19.0195 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9998 0.8244 0.8244 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 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 0.5774-0.0000 ( 12651 PWs) bands (ev): -76.4142 -76.4142 -76.4141 -76.4141 -76.4141 -76.4141 -76.4141 -76.4141 -76.3882 -76.3882 -76.3882 -76.3882 -63.4019 -63.4019 -63.4019 -63.4019 -63.3972 -63.3972 -63.3972 -63.3972 -42.1336 -42.1336 -42.1327 -42.1327 -42.0767 -42.0767 -42.0766 -42.0766 -42.0707 -42.0707 -42.0697 -42.0697 -40.4868 -40.4868 -40.4854 -40.4854 -40.4043 -40.4043 -40.4032 -40.4032 -40.3733 -40.3733 -40.3729 -40.3729 -40.2880 -40.2880 -40.2861 -40.2861 -40.2689 -40.2689 -40.2676 -40.2676 -40.2652 -40.2652 -40.2649 -40.2649 -33.1453 -33.1453 -33.1451 -33.1451 -33.1351 -33.1351 -33.1348 -33.1347 -31.9578 -31.9578 -31.9459 -31.9459 -31.9432 -31.9432 -31.9334 -31.9334 -31.9317 -31.9317 -31.9173 -31.9173 -31.9160 -31.9160 -31.9038 -31.9038 5.4168 5.4168 6.2435 6.2435 9.7885 9.7885 9.8144 9.8144 9.8832 9.8832 11.0596 11.0596 11.0889 11.0889 11.5696 11.5696 12.0157 12.0157 12.0161 12.0161 12.5913 12.5913 12.6416 12.6416 12.6641 12.6641 12.6882 12.6882 12.7573 12.7573 12.7833 12.7833 12.9586 12.9586 13.0400 13.0400 13.0533 13.0533 13.1911 13.1911 13.1933 13.1933 13.2336 13.2336 13.4453 13.4453 13.4814 13.4814 13.5744 13.5744 13.5794 13.5794 13.6233 13.6233 13.6401 13.6401 13.7117 13.7117 14.1124 14.1124 14.2026 14.2026 14.2226 14.2226 14.3770 14.3770 14.5965 14.5965 14.5980 14.5980 14.7004 14.7004 14.7271 14.7271 14.8322 14.8322 14.8478 14.8478 15.0237 15.0237 15.0353 15.0353 15.0430 15.0430 15.1397 15.1397 15.2920 15.2920 15.3397 15.3397 15.3654 15.3654 15.4001 15.4001 15.4948 15.4948 15.5109 15.5109 15.6065 15.6065 15.7628 15.7628 15.8137 15.8137 15.8363 15.8363 15.9775 15.9775 15.9787 15.9787 16.1930 16.1930 16.4097 16.4097 16.4102 16.4102 16.4300 16.4300 18.9648 18.9648 19.8301 19.8301 20.2109 20.2109 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.9539 0.9539 0.7587 0.7587 0.1960 0.1960 0.0002 0.0002 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 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 0.5774 0.2069 ( 12612 PWs) bands (ev): -76.4142 -76.4142 -76.4139 -76.4139 -76.4139 -76.4139 -76.4138 -76.4138 -76.3874 -76.3874 -76.3874 -76.3874 -63.4015 -63.4015 -63.4015 -63.4015 -63.3944 -63.3944 -63.3944 -63.3944 -42.1334 -42.1334 -42.1325 -42.1325 -42.0767 -42.0767 -42.0766 -42.0766 -42.0707 -42.0707 -42.0696 -42.0696 -40.4866 -40.4866 -40.4853 -40.4853 -40.4042 -40.4042 -40.4031 -40.4031 -40.3733 -40.3733 -40.3728 -40.3728 -40.2881 -40.2881 -40.2861 -40.2861 -40.2689 -40.2689 -40.2675 -40.2675 -40.2650 -40.2650 -40.2647 -40.2647 -33.1453 -33.1453 -33.1450 -33.1450 -33.1351 -33.1351 -33.1348 -33.1348 -31.9581 -31.9581 -31.9453 -31.9453 -31.9430 -31.9430 -31.9331 -31.9331 -31.9318 -31.9318 -31.9180 -31.9180 -31.9161 -31.9161 -31.9034 -31.9034 5.5846 5.5846 5.9878 5.9878 10.0067 10.0067 10.0331 10.0331 10.3278 10.3278 10.6436 10.6436 10.6705 10.6705 11.1468 11.1468 12.0967 12.0967 12.0970 12.0970 12.4873 12.4873 12.4910 12.4910 12.7031 12.7031 12.7827 12.7827 12.8837 12.8837 12.9084 12.9084 12.9342 12.9342 13.0369 13.0369 13.0387 13.0387 13.1838 13.1838 13.3762 13.3762 13.4003 13.4003 13.4084 13.4084 13.4860 13.4860 13.5437 13.5437 13.5443 13.5443 13.6042 13.6042 13.6248 13.6248 13.9112 13.9112 13.9251 13.9251 13.9281 13.9281 14.2150 14.2150 14.5398 14.5398 14.5525 14.5525 14.5548 14.5548 14.6992 14.6992 14.7060 14.7060 14.8996 14.8996 15.0377 15.0377 15.0624 15.0624 15.1558 15.1558 15.1580 15.1580 15.1880 15.1880 15.3033 15.3033 15.3226 15.3226 15.3700 15.3700 15.4653 15.4653 15.4738 15.4738 15.5551 15.5551 15.5567 15.5567 15.7686 15.7686 15.7969 15.7969 15.8034 15.8034 15.9104 15.9104 15.9144 15.9144 15.9151 15.9151 16.8225 16.8225 16.8363 16.8363 16.8467 16.8467 17.7987 17.7987 19.5687 19.5687 19.6290 19.6290 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.9864 0.9864 0.6906 0.6906 0.0020 0.0020 0.0011 0.0011 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.3809 ev ! total energy = -2528.87271658 Ry Harris-Foulkes estimate = -2528.87271658 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1389.44381572 Ry hartree contribution = 778.37769413 Ry xc contribution = -277.46510689 Ry ewald contribution = -1640.34081358 Ry smearing contrib. (-TS) = -0.00067452 Ry convergence has been achieved in 15 iterations Writing output data file Mn2Co3Ge.save init_run : 4.78s CPU 6.24s WALL ( 1 calls) electrons : 217.74s CPU 224.51s WALL ( 1 calls) Called by init_run: wfcinit : 4.54s CPU 4.70s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 189.93s CPU 196.17s WALL ( 15 calls) sum_band : 26.19s CPU 26.44s WALL ( 15 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.08s CPU 0.09s WALL ( 16 calls) newd : 1.50s CPU 1.50s WALL ( 16 calls) mix_rho : 0.10s CPU 0.09s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.56s CPU 0.57s WALL ( 434 calls) cegterg : 180.84s CPU 186.29s WALL ( 210 calls) Called by sum_band: sum_band:bec : 0.14s CPU 0.13s WALL ( 210 calls) addusdens : 0.11s CPU 0.11s WALL ( 15 calls) Called by *egterg: h_psi : 113.65s CPU 114.65s WALL ( 625 calls) s_psi : 7.48s CPU 7.42s WALL ( 625 calls) g_psi : 0.26s CPU 0.26s WALL ( 401 calls) cdiaghg : 35.38s CPU 36.12s WALL ( 611 calls) cegterg:over : 10.17s CPU 10.17s WALL ( 401 calls) cegterg:upda : 7.52s CPU 7.56s WALL ( 401 calls) cegterg:last : 4.07s CPU 4.05s WALL ( 210 calls) cdiaghg:chol : 2.34s CPU 2.40s WALL ( 611 calls) cdiaghg:inve : 1.86s CPU 1.92s WALL ( 611 calls) cdiaghg:para : 3.28s CPU 3.42s WALL ( 1222 calls) Called by h_psi: h_psi:vloc : 88.97s CPU 89.67s WALL ( 625 calls) h_psi:vnl : 23.98s CPU 24.22s WALL ( 625 calls) add_vuspsi : 12.32s CPU 12.59s WALL ( 625 calls) General routines calbec : 16.56s CPU 16.57s WALL ( 835 calls) fft : 0.12s CPU 0.11s WALL ( 300 calls) fftw : 102.36s CPU 103.42s WALL ( 482792 calls) Parallel routines fft_scatter : 30.31s CPU 30.57s WALL ( 483092 calls) PWSCF : 3m48.22s CPU 3m59.66s WALL This run was terminated on: 17:10:36 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=