Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:25:27 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 18 12 3 1286 686 109 Max 19 13 4 1301 700 128 Sum 649 433 127 46463 24987 4171 bravais-lattice index = 14 lattice parameter (alat) = 5.3668 a.u. unit-cell volume = 464.3015 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 54.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.366822 celldm(2)= 1.000000 celldm(3)= 3.468310 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 3.468310 ) 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 0.288325 ) PseudoPot. # 1 for Re read from file: /users/gautes/Pseudo/Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 151eeb7d95de718c8ba0a4937714e2a1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Re 15.00 186.20700 Re( 1.00) C 4.00 12.01070 C( 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 ) ( 1.7341549 ) 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 ) ( 1.7341549 ) 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 ) ( 1.7341549 ) 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 ) ( 1.7341549 ) 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 ) ( 1.7341549 ) 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 ) ( 1.7341549 ) 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 ) ( 1.7341549 ) 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 ) ( 1.7341549 ) 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 ) ( 1.7341549 ) 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 ) ( 1.7341549 ) 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 ) ( 1.7341549 ) 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 ) ( 1.7341549 ) 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= 38 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023148 k( 2) = ( 0.0000000 0.0000000 0.0961083), wk = 0.0046296 k( 3) = ( 0.0000000 0.0962250 -0.0000000), wk = 0.0138889 k( 4) = ( 0.0000000 0.0962250 0.0961083), wk = 0.0277778 k( 5) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 0.1924501 0.0961083), wk = 0.0277778 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0138889 k( 8) = ( 0.0000000 0.2886751 0.0961083), wk = 0.0277778 k( 9) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0138889 k( 10) = ( 0.0000000 0.3849002 0.0961083), wk = 0.0277778 k( 11) = ( 0.0000000 0.4811252 -0.0000000), wk = 0.0138889 k( 12) = ( 0.0000000 0.4811252 0.0961083), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0069444 k( 14) = ( 0.0000000 -0.5773503 0.0961083), wk = 0.0138889 k( 15) = ( 0.0833333 0.1443376 -0.0000000), wk = 0.0138889 k( 16) = ( 0.0833333 0.1443376 0.0961083), wk = 0.0277778 k( 17) = ( 0.0833333 0.2405626 -0.0000000), wk = 0.0277778 k( 18) = ( 0.0833333 0.2405626 0.0961083), wk = 0.0555556 k( 19) = ( 0.0833333 0.3367877 -0.0000000), wk = 0.0277778 k( 20) = ( 0.0833333 0.3367877 0.0961083), wk = 0.0555556 k( 21) = ( 0.0833333 0.4330127 -0.0000000), wk = 0.0277778 k( 22) = ( 0.0833333 0.4330127 0.0961083), wk = 0.0555556 k( 23) = ( 0.0833333 0.5292377 -0.0000000), wk = 0.0277778 k( 24) = ( 0.0833333 0.5292377 0.0961083), wk = 0.0555556 k( 25) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0138889 k( 26) = ( 0.1666667 0.2886751 0.0961083), wk = 0.0277778 k( 27) = ( 0.1666667 0.3849002 -0.0000000), wk = 0.0277778 k( 28) = ( 0.1666667 0.3849002 0.0961083), wk = 0.0555556 k( 29) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0277778 k( 30) = ( 0.1666667 0.4811252 0.0961083), wk = 0.0555556 k( 31) = ( 0.1666667 0.5773503 -0.0000000), wk = 0.0138889 k( 32) = ( 0.1666667 0.5773503 0.0961083), wk = 0.0277778 k( 33) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0138889 k( 34) = ( 0.2500000 0.4330127 0.0961083), wk = 0.0277778 k( 35) = ( 0.2500000 0.5292377 -0.0000000), wk = 0.0277778 k( 36) = ( 0.2500000 0.5292377 0.0961083), wk = 0.0555556 k( 37) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0046296 k( 38) = ( 0.3333333 0.5773503 0.0961083), wk = 0.0092593 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023148 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0046296 k( 3) = ( 0.0000000 0.0833333 0.0000000), wk = 0.0138889 k( 4) = ( 0.0000000 0.0833333 0.3333333), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0138889 k( 8) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0138889 k( 10) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 11) = ( 0.0000000 0.4166667 -0.0000000), wk = 0.0138889 k( 12) = ( 0.0000000 0.4166667 0.3333333), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 14) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0138889 k( 15) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0138889 k( 16) = ( 0.0833333 0.0833333 0.3333333), wk = 0.0277778 k( 17) = ( 0.0833333 0.1666667 0.0000000), wk = 0.0277778 k( 18) = ( 0.0833333 0.1666667 0.3333333), wk = 0.0555556 k( 19) = ( 0.0833333 0.2500000 0.0000000), wk = 0.0277778 k( 20) = ( 0.0833333 0.2500000 0.3333333), wk = 0.0555556 k( 21) = ( 0.0833333 0.3333333 -0.0000000), wk = 0.0277778 k( 22) = ( 0.0833333 0.3333333 0.3333333), wk = 0.0555556 k( 23) = ( 0.0833333 0.4166667 0.0000000), wk = 0.0277778 k( 24) = ( 0.0833333 0.4166667 0.3333333), wk = 0.0555556 k( 25) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0138889 k( 26) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0277778 k( 27) = ( 0.1666667 0.2500000 -0.0000000), wk = 0.0277778 k( 28) = ( 0.1666667 0.2500000 0.3333333), wk = 0.0555556 k( 29) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0277778 k( 30) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0555556 k( 31) = ( 0.1666667 0.4166667 0.0000000), wk = 0.0138889 k( 32) = ( 0.1666667 0.4166667 0.3333333), wk = 0.0277778 k( 33) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0138889 k( 34) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0277778 k( 35) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0277778 k( 36) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0555556 k( 37) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0046296 k( 38) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0092593 Dense grid: 46463 G-vectors FFT dimensions: ( 32, 32, 108) Smooth grid: 24987 G-vectors FFT dimensions: ( 25, 25, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 182, 92) NL pseudopotentials 0.27 Mb ( 91, 192) Each V/rho on FFT grid 0.05 Mb ( 3072) Each G-vector array 0.01 Mb ( 1292) G-vector shells 0.00 Mb ( 655) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.02 Mb ( 182, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.54 Mb ( 192, 2, 92) Arrays for rho mixing 0.38 Mb ( 3072, 8) Initial potential from superposition of free atoms starting charge 75.99858, renormalised to 76.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 28.3 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 10.1 secs total energy = -761.73423771 Ry Harris-Foulkes estimate = -763.31937713 Ry estimated scf accuracy < 2.07103032 Ry iteration # 2 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-03, avg # of iterations = 3.1 total cpu time spent up to now is 18.1 secs total energy = -762.08737112 Ry Harris-Foulkes estimate = -763.73938950 Ry estimated scf accuracy < 3.73401106 Ry iteration # 3 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-03, avg # of iterations = 2.2 total cpu time spent up to now is 24.5 secs total energy = -762.77093126 Ry Harris-Foulkes estimate = -762.79209384 Ry estimated scf accuracy < 0.05302648 Ry iteration # 4 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.98E-05, avg # of iterations = 2.9 total cpu time spent up to now is 31.5 secs total energy = -762.78090743 Ry Harris-Foulkes estimate = -762.78442672 Ry estimated scf accuracy < 0.00937494 Ry iteration # 5 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 2.4 total cpu time spent up to now is 37.6 secs total energy = -762.78227383 Ry Harris-Foulkes estimate = -762.78240672 Ry estimated scf accuracy < 0.00054165 Ry iteration # 6 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.13E-07, avg # of iterations = 2.0 total cpu time spent up to now is 43.6 secs total energy = -762.78235243 Ry Harris-Foulkes estimate = -762.78237376 Ry estimated scf accuracy < 0.00004802 Ry iteration # 7 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-08, avg # of iterations = 2.0 total cpu time spent up to now is 49.5 secs total energy = -762.78235307 Ry Harris-Foulkes estimate = -762.78235759 Ry estimated scf accuracy < 0.00000771 Ry iteration # 8 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 2.3 total cpu time spent up to now is 56.3 secs total energy = -762.78235482 Ry Harris-Foulkes estimate = -762.78235489 Ry estimated scf accuracy < 0.00000017 Ry iteration # 9 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-10, avg # of iterations = 2.2 total cpu time spent up to now is 62.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3139 PWs) bands (ev): -53.9405 -53.9405 -53.9017 -53.9017 -53.8932 -53.8932 -53.8540 -53.8540 -23.9224 -23.9224 -23.8204 -23.8204 -23.7794 -23.7794 -23.6819 -23.6819 -13.5925 -13.5925 -13.1813 -13.1813 -13.1028 -13.1028 -12.7516 -12.7516 -12.6808 -12.6808 -12.6764 -12.6764 -12.6434 -12.6434 -12.6050 -12.6050 9.5586 9.5586 11.0136 11.0136 11.9255 11.9255 15.1933 15.1933 15.5439 15.5439 18.1571 18.1571 19.0225 19.0225 19.2290 19.2290 19.8732 19.8732 20.0885 20.0885 20.5928 20.5928 21.3468 21.3468 21.4703 21.4703 21.7763 21.7763 23.2164 23.2164 23.5855 23.5855 23.8348 23.8348 23.9719 23.9719 25.2311 25.2311 25.7841 25.7841 25.8526 25.8526 25.8568 25.8568 26.1886 26.1886 26.2088 26.2088 26.3098 26.3098 26.7187 26.7187 26.8090 26.8090 27.3549 27.3549 27.4950 27.4950 29.9536 29.9536 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 0.9937 0.9937 0.0053 0.0053 0.0000 0.0000 k = 0.0000 0.0000 0.0961 ( 3128 PWs) bands (ev): -53.9349 -53.9349 -53.9194 -53.9194 -53.8753 -53.8753 -53.8597 -53.8597 -23.9062 -23.9062 -23.8630 -23.8630 -23.7379 -23.7379 -23.6970 -23.6970 -13.5350 -13.5350 -13.3748 -13.3748 -12.8970 -12.8970 -12.7419 -12.7419 -12.7154 -12.7154 -12.7128 -12.7128 -12.6419 -12.6419 -12.6149 -12.6149 9.7809 9.7809 10.3947 10.3947 12.7578 12.7578 14.0230 14.0230 16.6629 16.6629 17.7055 17.7055 19.1687 19.1687 19.3759 19.3759 19.5601 19.5601 19.7708 19.7708 20.8119 20.8119 21.1799 21.1799 22.0014 22.0014 22.3790 22.3790 22.8589 22.8589 23.4568 23.4568 23.7691 23.7691 23.9931 23.9931 24.4082 24.4082 24.7389 24.7389 25.4779 25.4779 25.9373 25.9373 26.3670 26.3670 26.3931 26.3931 27.0376 27.0376 27.0449 27.0449 27.8666 27.8666 28.0422 28.0422 28.0637 28.0637 29.2533 29.2533 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962-0.0000 ( 3131 PWs) bands (ev): -53.9359 -53.9359 -53.8972 -53.8972 -53.8899 -53.8899 -53.8509 -53.8509 -23.9301 -23.9301 -23.8294 -23.8294 -23.7919 -23.7919 -23.6955 -23.6955 -13.5925 -13.5925 -13.1856 -13.1856 -13.1194 -13.1194 -12.7930 -12.7930 -12.7350 -12.7350 -12.7217 -12.7217 -12.6495 -12.6495 -12.6428 -12.6428 9.7763 9.7763 11.1737 11.1737 12.0810 12.0810 14.9168 14.9168 15.8200 15.8200 18.1762 18.1762 19.1254 19.1254 19.3193 19.3193 19.3561 19.3561 20.0664 20.0664 20.9817 20.9817 21.1970 21.1970 21.3734 21.3734 21.7251 21.7251 22.7715 22.7715 23.1454 23.1454 23.2882 23.2882 23.9800 23.9800 24.3955 24.3955 25.5990 25.5990 25.7639 25.7639 25.8381 25.8381 26.5412 26.5412 26.8312 26.8312 26.8951 26.8951 27.2038 27.2038 27.3243 27.3243 27.6923 27.6923 27.8801 27.8801 30.0799 30.0799 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962 0.0961 ( 3120 PWs) bands (ev): -53.9303 -53.9303 -53.9150 -53.9150 -53.8719 -53.8719 -53.8565 -53.8565 -23.9142 -23.9142 -23.8719 -23.8719 -23.7504 -23.7504 -23.7103 -23.7103 -13.5361 -13.5361 -13.3790 -13.3790 -12.9186 -12.9186 -12.7855 -12.7855 -12.7715 -12.7715 -12.7126 -12.7126 -12.6803 -12.6803 -12.6558 -12.6558 9.9918 9.9918 10.5848 10.5848 12.8636 12.8636 14.0348 14.0348 16.6422 16.6422 17.6322 17.6322 19.2620 19.2620 19.4529 19.4529 19.4822 19.4822 19.7877 19.7877 20.9356 20.9356 21.2097 21.2097 21.5863 21.5863 22.1811 22.1811 22.3508 22.3508 23.0642 23.0642 23.4496 23.4496 23.9151 23.9151 24.0252 24.0252 24.5743 24.5743 26.0518 26.0518 26.3906 26.3906 26.5902 26.5902 26.7160 26.7160 27.0472 27.0472 27.2150 27.2150 28.1611 28.1611 28.2827 28.2827 28.4198 28.4198 29.4621 29.4621 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 3113 PWs) bands (ev): -53.9233 -53.9233 -53.8846 -53.8846 -53.8812 -53.8812 -53.8425 -53.8425 -23.9509 -23.9509 -23.8540 -23.8540 -23.8263 -23.8263 -23.7336 -23.7336 -13.5940 -13.5940 -13.2066 -13.2066 -13.1749 -13.1749 -12.8951 -12.8951 -12.8792 -12.8792 -12.8283 -12.8283 -12.7493 -12.7493 -12.6619 -12.6619 10.3882 10.3882 11.5928 11.5928 12.4721 12.4721 14.3270 14.3270 16.5373 16.5373 18.1953 18.1953 18.4778 18.4778 19.3234 19.3234 19.5573 19.5573 20.2196 20.2196 20.4794 20.4794 21.0816 21.0816 21.3173 21.3173 21.7054 21.7054 21.7762 21.7762 22.2058 22.2058 22.9779 22.9779 23.5093 23.5093 24.5531 24.5531 25.2579 25.2579 25.6304 25.6304 25.6994 25.6994 26.9731 26.9731 27.0720 27.0720 27.8855 27.8855 27.9528 27.9528 28.1416 28.1416 28.4904 28.4904 29.4843 29.4843 30.5492 30.5492 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 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 0.0961 ( 3120 PWs) bands (ev): -53.9178 -53.9178 -53.9032 -53.9032 -53.8627 -53.8627 -53.8479 -53.8479 -23.9361 -23.9361 -23.8963 -23.8963 -23.7851 -23.7851 -23.7473 -23.7473 -13.5411 -13.5411 -13.3943 -13.3943 -13.0066 -13.0066 -12.9200 -12.9200 -12.8549 -12.8549 -12.8100 -12.8100 -12.7543 -12.7543 -12.7084 -12.7084 10.5813 10.5813 11.1037 11.1037 13.0783 13.0783 13.9089 13.9089 16.8725 16.8725 17.5420 17.5420 19.1075 19.1075 19.4043 19.4043 19.6463 19.6463 19.9492 19.9492 20.5685 20.5685 20.8492 20.8492 21.2424 21.2424 21.3723 21.3723 22.1562 22.1562 22.5965 22.5965 22.8379 22.8379 23.1725 23.1725 24.4917 24.4917 24.7349 24.7349 25.8985 25.8985 26.6882 26.6882 26.7605 26.7605 27.2040 27.2040 27.5289 27.5289 27.6484 27.6484 28.8745 28.8745 28.9128 28.9128 29.4102 29.4102 30.2573 30.2573 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 3117 PWs) bands (ev): -53.9056 -53.9056 -53.8698 -53.8698 -53.8671 -53.8671 -53.8315 -53.8315 -23.9787 -23.9787 -23.8874 -23.8874 -23.8747 -23.8747 -23.7869 -23.7869 -13.6010 -13.6010 -13.2840 -13.2840 -13.2665 -13.2665 -13.0784 -13.0784 -12.9960 -12.9960 -12.9416 -12.9416 -12.8577 -12.8577 -12.6898 -12.6898 11.2538 11.2538 12.1008 12.1008 12.8396 12.8396 13.8709 13.8709 17.0972 17.0972 18.1259 18.1259 18.3120 18.3120 19.1500 19.1500 19.5300 19.5300 19.9290 19.9290 20.1908 20.1908 20.3492 20.3492 20.8504 20.8504 21.6138 21.6138 21.6476 21.6476 21.9213 21.9213 22.7861 22.7861 23.2631 23.2631 25.0367 25.0367 25.4195 25.4195 25.8653 25.8653 26.1049 26.1049 27.1220 27.1220 27.3627 27.3627 28.2085 28.2085 28.5700 28.5700 29.0794 29.0794 29.2758 29.2758 29.9297 29.9297 31.4288 31.4288 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 0.9890 0.9890 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 0.2887 0.0961 ( 3108 PWs) bands (ev): -53.9006 -53.9006 -53.8870 -53.8870 -53.8499 -53.8499 -53.8364 -53.8364 -23.9654 -23.9654 -23.9297 -23.9297 -23.8332 -23.8332 -23.7992 -23.7992 -13.5549 -13.5549 -13.4308 -13.4308 -13.1645 -13.1645 -13.1055 -13.1055 -12.9643 -12.9643 -12.9350 -12.9350 -12.8253 -12.8253 -12.7345 -12.7345 11.4015 11.4015 11.7836 11.7836 13.1868 13.1868 13.6583 13.6583 17.3138 17.3138 17.7728 17.7728 18.6078 18.6078 19.0154 19.0154 19.6411 19.6411 19.9478 19.9478 20.1053 20.1053 20.1682 20.1682 20.9877 20.9877 21.3982 21.3982 22.0188 22.0188 22.1137 22.1137 22.5296 22.5296 22.8942 22.8942 25.3816 25.3816 25.5710 25.5710 25.6880 25.6880 26.6852 26.6852 26.8042 26.8042 27.5926 27.5926 27.7140 27.7140 28.0649 28.0649 29.4399 29.4399 29.6155 29.6155 29.9324 29.9324 30.9329 30.9329 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 0.0000 0.0000 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 ( 3113 PWs) bands (ev): -53.8870 -53.8870 -53.8593 -53.8593 -53.8488 -53.8488 -53.8212 -53.8212 -24.0050 -24.0050 -23.9273 -23.9273 -23.9177 -23.9177 -23.8427 -23.8427 -13.6170 -13.6170 -13.4210 -13.4210 -13.3714 -13.3714 -13.2695 -13.2695 -13.0914 -13.0914 -12.9879 -12.9879 -12.9319 -12.9319 -12.7217 -12.7217 11.9181 11.9181 12.4914 12.4914 13.0756 13.0756 13.9804 13.9804 16.9225 16.9225 17.8662 17.8662 18.3821 18.3821 19.0248 19.0248 19.2856 19.2856 19.4803 19.4803 19.7186 19.7186 20.3185 20.3185 20.5833 20.5833 21.5579 21.5579 21.6826 21.6826 22.0855 22.0855 22.6190 22.6190 23.7954 23.7954 24.9733 24.9733 26.3382 26.3382 26.6239 26.6239 27.0986 27.0986 27.2466 27.2466 27.9272 27.9272 28.3507 28.3507 28.9150 28.9150 29.2077 29.2077 29.4840 29.4840 29.9429 29.9429 32.0774 32.0774 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 0.0000 0.0000 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 0.0961 ( 3112 PWs) bands (ev): -53.8827 -53.8827 -53.8711 -53.8711 -53.8371 -53.8371 -53.8254 -53.8254 -23.9938 -23.9938 -23.9637 -23.9637 -23.8820 -23.8820 -23.8532 -23.8532 -13.5818 -13.5818 -13.4940 -13.4940 -13.3322 -13.3322 -13.2903 -13.2903 -13.0679 -13.0679 -13.0239 -13.0239 -12.8593 -12.8593 -12.7624 -12.7624 12.0203 12.0203 12.2811 12.2811 13.3478 13.3478 13.7710 13.7710 17.1502 17.1502 17.6270 17.6270 18.4822 18.4822 18.8235 18.8235 19.4182 19.4182 19.6250 19.6250 19.7404 19.7404 19.9780 19.9780 20.8354 20.8354 21.3793 21.3793 22.0424 22.0424 22.2078 22.2078 22.4255 22.4255 23.2610 23.2610 25.5692 25.5692 26.5182 26.5182 26.6790 26.6790 26.8059 26.8059 27.1842 27.1842 27.8541 27.8541 28.1692 28.1692 28.5085 28.5085 29.7136 29.7136 29.7555 29.7555 30.1381 30.1381 31.1741 31.1741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.4811-0.0000 ( 3107 PWs) bands (ev): -53.8723 -53.8723 -53.8525 -53.8525 -53.8344 -53.8344 -53.8146 -53.8146 -24.0217 -24.0217 -23.9677 -23.9677 -23.9387 -23.9387 -23.8866 -23.8866 -13.6315 -13.6315 -13.5404 -13.5404 -13.4596 -13.4596 -13.4105 -13.4105 -13.1502 -13.1502 -12.9945 -12.9945 -12.9692 -12.9692 -12.7487 -12.7487 11.8892 11.8892 12.6732 12.6732 13.6500 13.6500 14.5440 14.5440 16.8053 16.8053 16.8360 16.8360 18.2572 18.2572 18.7938 18.7938 19.1015 19.1015 19.5440 19.5440 19.6165 19.6165 20.2330 20.2330 20.3843 20.3843 21.6197 21.6197 21.6963 21.6963 22.5952 22.5952 22.8276 22.8276 24.4052 24.4052 25.0166 25.0166 27.1493 27.1493 27.3034 27.3034 27.6094 27.6094 28.0422 28.0422 28.7075 28.7075 28.8334 28.8334 28.9731 28.9731 29.2351 29.2351 29.6146 29.6146 29.8240 29.8240 32.3319 32.3319 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4811 0.0961 ( 3123 PWs) bands (ev): -53.8689 -53.8689 -53.8599 -53.8599 -53.8271 -53.8271 -53.8181 -53.8181 -24.0129 -24.0129 -23.9895 -23.9895 -23.9175 -23.9175 -23.8951 -23.8951 -13.6091 -13.6091 -13.5621 -13.5621 -13.4541 -13.4541 -13.4278 -13.4278 -13.1246 -13.1246 -13.0652 -13.0652 -12.8769 -12.8769 -12.7853 -12.7853 12.0245 12.0245 12.3817 12.3817 14.0004 14.0004 14.4265 14.4265 16.5883 16.5883 16.7008 16.7008 18.6519 18.6519 19.0161 19.0161 19.2545 19.2545 19.3424 19.3424 19.4791 19.4791 19.8108 19.8108 20.6865 20.6865 21.3117 21.3117 22.3964 22.3964 22.5667 22.5667 22.7001 22.7001 23.6746 23.6746 25.5604 25.5604 26.6443 26.6443 27.6449 27.6449 27.7686 27.7686 27.9146 27.9146 28.4437 28.4437 28.9974 28.9974 29.1549 29.1549 29.4596 29.4596 29.7714 29.7714 29.9946 29.9946 30.9527 30.9527 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 3128 PWs) bands (ev): -53.8665 -53.8665 -53.8505 -53.8505 -53.8288 -53.8288 -53.8128 -53.8128 -24.0265 -24.0265 -23.9842 -23.9842 -23.9449 -23.9449 -23.9044 -23.9044 -13.6251 -13.6251 -13.6001 -13.6001 -13.4879 -13.4879 -13.4673 -13.4673 -13.1676 -13.1676 -12.9987 -12.9987 -12.9756 -12.9756 -12.7599 -12.7599 11.8087 11.8087 12.7144 12.7144 13.8228 13.8228 15.6118 15.6118 15.6405 15.6405 16.7827 16.7827 18.2996 18.2996 18.6630 18.6630 19.0074 19.0074 19.5588 19.5588 19.6234 19.6234 20.1884 20.1884 20.2069 20.2069 21.6590 21.6590 21.6858 21.6858 22.9009 22.9009 23.0323 23.0323 24.6879 24.6879 25.0967 25.0967 27.3084 27.3084 27.4864 27.4864 28.0830 28.0830 28.3487 28.3487 28.6929 28.6929 29.0865 29.0865 29.4986 29.4986 29.5905 29.5905 29.7171 29.7171 29.7231 29.7231 32.3208 32.3208 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 0.9998 0.9998 0.0099 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0961 ( 3116 PWs) bands (ev): -53.8636 -53.8636 -53.8560 -53.8560 -53.8231 -53.8231 -53.8158 -53.8158 -24.0190 -24.0190 -23.9996 -23.9996 -23.9298 -23.9298 -23.9115 -23.9115 -13.6129 -13.6129 -13.5989 -13.5989 -13.4947 -13.4947 -13.4823 -13.4823 -13.1404 -13.1404 -13.0758 -13.0758 -12.8824 -12.8824 -12.7945 -12.7945 11.9591 11.9591 12.3653 12.3653 14.3396 14.3396 15.1769 15.1769 15.8368 15.8368 16.3851 16.3851 18.6665 18.6665 18.9951 18.9951 19.2174 19.2174 19.2673 19.2673 19.4725 19.4725 19.7568 19.7568 20.5355 20.5355 21.2786 21.2786 22.4634 22.4634 22.8747 22.8747 22.9550 22.9550 23.8452 23.8452 25.5694 25.5694 26.6477 26.6477 28.0425 28.0425 28.2064 28.2064 28.5218 28.5218 28.8383 28.8383 29.1412 29.1412 29.5279 29.5279 29.6147 29.6147 29.7471 29.7471 29.9178 29.9178 30.6081 30.6081 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0833 0.1443-0.0000 ( 3111 PWs) bands (ev): -53.9272 -53.9272 -53.8886 -53.8886 -53.8839 -53.8839 -53.8451 -53.8451 -23.9442 -23.9442 -23.8462 -23.8462 -23.8153 -23.8153 -23.7213 -23.7213 -13.5930 -13.5930 -13.1976 -13.1976 -13.1550 -13.1550 -12.8678 -12.8678 -12.8278 -12.8278 -12.7988 -12.7988 -12.7191 -12.7191 -12.6577 -12.6577 10.1922 10.1922 11.4641 11.4641 12.3585 12.3585 14.4878 14.4878 16.3268 16.3268 18.1982 18.1982 18.6770 18.6770 19.2903 19.2903 19.5121 19.5121 20.1323 20.1323 20.7220 20.7220 21.2092 21.2092 21.3187 21.3187 21.5971 21.5971 21.9418 21.9418 22.6013 22.6013 22.8999 22.8999 23.9761 23.9761 24.2828 24.2828 25.3347 25.3347 25.3412 25.3412 25.6851 25.6851 27.1093 27.1093 27.3054 27.3054 27.5010 27.5010 27.6084 27.6084 28.0453 28.0453 28.2539 28.2539 28.9558 28.9558 30.3310 30.3310 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 0.9998 0.9998 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443 0.0961 ( 3111 PWs) bands (ev): -53.9218 -53.9218 -53.9069 -53.9069 -53.8656 -53.8656 -53.8506 -53.8506 -23.9291 -23.9291 -23.8886 -23.8886 -23.7740 -23.7740 -23.7355 -23.7355 -13.5389 -13.5389 -13.3884 -13.3884 -12.9736 -12.9736 -12.8775 -12.8775 -12.8300 -12.8300 -12.7747 -12.7747 -12.7312 -12.7312 -12.7027 -12.7027 10.3933 10.3933 10.9407 10.9407 13.0254 13.0254 13.9667 13.9667 16.7695 16.7695 17.5506 17.5506 19.1929 19.1929 19.4101 19.4101 19.6036 19.6036 19.8840 19.8840 20.8426 20.8426 21.1630 21.1630 21.2230 21.2230 21.3945 21.3945 22.0636 22.0636 22.5203 22.5203 23.1715 23.1715 23.7838 23.7838 24.0866 24.0866 24.3969 24.3969 26.1413 26.1413 26.4260 26.4260 27.1388 27.1388 27.2360 27.2360 27.3126 27.3126 27.4259 27.4259 28.5917 28.5917 28.8212 28.8212 28.9296 28.9296 29.8953 29.8953 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 0.9997 0.9997 0.4627 0.4627 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.0000 ( 3116 PWs) bands (ev): -53.9121 -53.9121 -53.8739 -53.8739 -53.8736 -53.8736 -53.8355 -53.8355 -23.9686 -23.9686 -23.8752 -23.8752 -23.8567 -23.8567 -23.7671 -23.7671 -13.5960 -13.5960 -13.2411 -13.2411 -13.2297 -13.2297 -13.0131 -13.0131 -12.9487 -12.9487 -12.9149 -12.9149 -12.8262 -12.8262 -12.6852 -12.6852 10.9448 10.9448 11.9319 11.9319 12.7771 12.7771 13.9335 13.9335 17.1421 17.1421 18.0797 18.0797 18.2196 18.2196 19.2867 19.2867 19.6636 19.6636 20.0497 20.0497 20.1248 20.1248 20.6963 20.6963 20.8331 20.8331 21.4622 21.4622 21.5964 21.5964 22.0688 22.0688 23.1252 23.1252 23.4684 23.4684 24.6307 24.6307 24.9023 24.9023 25.6424 25.6424 25.9777 25.9777 27.4716 27.4716 27.5326 27.5326 27.9372 27.9372 28.3647 28.3647 28.9598 28.9598 29.1609 29.1609 29.7983 29.7983 31.2116 31.2134 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 0.0289 0.0289 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 = 0.0833 0.2406 0.0961 ( 3114 PWs) bands (ev): -53.9069 -53.9069 -53.8929 -53.8929 -53.8546 -53.8546 -53.8406 -53.8406 -23.9547 -23.9547 -23.9174 -23.9174 -23.8154 -23.8154 -23.7800 -23.7800 -13.5468 -13.5468 -13.4122 -13.4122 -13.0999 -13.0999 -13.0363 -13.0363 -12.9232 -12.9232 -12.8897 -12.8897 -12.8155 -12.8155 -12.7312 -12.7312 11.1125 11.1125 11.5538 11.5538 13.1910 13.1910 13.7176 13.7176 17.2539 17.2539 17.6084 17.6084 18.7622 18.7622 19.2573 19.2573 19.6987 19.6987 19.9488 19.9488 20.2023 20.2023 20.4903 20.4903 20.9887 20.9887 21.2634 21.2634 21.7617 21.7617 22.0628 22.0628 22.9195 22.9195 23.2013 23.2013 24.6846 24.6846 25.1427 25.1427 25.9665 25.9665 26.3240 26.3240 27.2098 27.2098 27.4652 27.4652 27.8722 27.8722 28.2189 28.2189 29.0489 29.0489 29.3143 29.3143 29.6635 29.6635 30.4886 30.4886 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 0.0456 0.0456 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 = 0.0833 0.3368-0.0000 ( 3112 PWs) bands (ev): -53.8939 -53.8939 -53.8631 -53.8631 -53.8557 -53.8557 -53.8247 -53.8247 -23.9955 -23.9955 -23.9098 -23.9098 -23.9045 -23.9045 -23.8216 -23.8216 -13.6046 -13.6046 -13.3588 -13.3588 -13.3169 -13.3169 -13.1953 -13.1953 -13.0593 -13.0593 -12.9909 -12.9909 -12.9185 -12.9185 -12.7209 -12.7209 11.8013 11.8013 12.3853 12.3853 13.0264 13.0264 13.7497 13.7497 17.2176 17.2176 18.1380 18.1380 18.5631 18.5631 18.7360 18.7360 19.4780 19.4780 19.6431 19.6431 19.7154 19.7154 20.2142 20.2142 20.4491 20.4491 21.5011 21.5011 21.5497 21.5497 21.9740 21.9740 22.9660 22.9660 23.5984 23.5984 24.8696 24.8696 25.3784 25.3784 26.4217 26.4217 26.7065 26.7065 27.5536 27.5536 27.9280 27.9280 28.1971 28.1971 29.0695 29.0695 29.2101 29.2101 29.4726 29.4726 30.1357 30.1357 31.3258 31.3258 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 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 k = 0.0833 0.3368 0.0961 ( 3109 PWs) bands (ev): -53.8893 -53.8893 -53.8769 -53.8769 -53.8418 -53.8418 -53.8293 -53.8293 -23.9835 -23.9835 -23.9510 -23.9510 -23.8640 -23.8640 -23.8329 -23.8329 -13.5644 -13.5644 -13.4589 -13.4589 -13.2615 -13.2615 -13.2162 -13.2162 -13.0399 -13.0399 -12.9974 -12.9974 -12.8635 -12.8635 -12.7634 -12.7634 11.9117 11.9117 12.1835 12.1835 13.2473 13.2473 13.5907 13.5907 17.4473 17.4473 17.9410 17.9410 18.4712 18.4712 18.6743 18.6743 19.5222 19.5222 19.6655 19.6655 19.8939 19.8939 20.0902 20.0902 20.7348 20.7348 21.2973 21.2973 21.6317 21.6317 21.7980 21.7980 22.9603 22.9603 23.2502 23.2502 25.3930 25.3930 25.9068 25.9068 26.3473 26.3473 26.4705 26.4705 27.3257 27.3257 27.6687 27.6687 28.2581 28.2581 28.6190 28.6190 29.5268 29.5268 29.7308 29.7308 30.1935 30.1935 30.9255 30.9255 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 0.9993 0.9993 0.0000 0.0000 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 = 0.0833 0.4330-0.0000 ( 3113 PWs) bands (ev): -53.8771 -53.8771 -53.8546 -53.8546 -53.8392 -53.8392 -53.8165 -53.8165 -24.0167 -24.0167 -23.9540 -23.9540 -23.9325 -23.9325 -23.8717 -23.8717 -13.6190 -13.6190 -13.4840 -13.4840 -13.4165 -13.4165 -13.3529 -13.3529 -13.1456 -13.1456 -13.0128 -13.0128 -12.9726 -12.9726 -12.7564 -12.7564 12.0736 12.0736 12.6654 12.6654 13.4872 13.4872 14.1033 14.1033 17.0274 17.0274 17.3808 17.3808 18.2131 18.2131 18.9926 18.9926 19.2888 19.2888 19.4398 19.4398 19.6314 19.6314 19.9914 19.9914 20.5064 20.5064 21.2249 21.2249 21.6006 21.6006 22.2169 22.2169 22.9635 22.9635 24.1018 24.1018 25.2797 25.2797 26.2646 26.2646 26.9582 26.9582 27.4579 27.4579 28.1840 28.1840 28.3276 28.3276 28.7053 28.7053 28.9946 28.9946 29.2860 29.2860 29.5673 29.5673 30.0520 30.0520 31.9107 31.9107 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 0.0753 0.0753 0.0000 0.0000 0.0000 0.0000 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 = 0.0833 0.4330 0.0961 ( 3117 PWs) bands (ev): -53.8734 -53.8734 -53.8634 -53.8634 -53.8303 -53.8303 -53.8203 -53.8203 -24.0070 -24.0070 -23.9808 -23.9808 -23.9061 -23.9061 -23.8810 -23.8810 -13.5912 -13.5912 -13.5227 -13.5227 -13.4034 -13.4034 -13.3707 -13.3707 -13.1234 -13.1234 -13.0642 -13.0642 -12.8903 -12.8903 -12.7941 -12.7941 12.1835 12.1835 12.4609 12.4609 13.7001 13.7001 13.9987 13.9987 17.0186 17.0186 17.2080 17.2080 18.5004 18.5004 18.9943 18.9943 19.2306 19.2306 19.3924 19.3924 19.6028 19.6028 19.7966 19.7966 20.9106 20.9106 21.3474 21.3474 21.5460 21.5460 21.9064 21.9064 23.1404 23.1404 23.6888 23.6888 25.6846 25.6846 26.3838 26.3838 27.0835 27.0835 27.1701 27.1701 27.9651 27.9651 28.0520 28.0520 28.8667 28.8667 29.0539 29.0539 29.5101 29.5101 29.7581 29.7581 30.2279 30.2279 31.0784 31.0784 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 1.0000 1.0000 1.0000 1.0000 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 k = 0.0833 0.5292-0.0000 ( 3106 PWs) bands (ev): -53.8665 -53.8665 -53.8505 -53.8505 -53.8286 -53.8286 -53.8127 -53.8127 -24.0263 -24.0263 -23.9835 -23.9835 -23.9447 -23.9447 -23.9036 -23.9036 -13.6244 -13.6244 -13.5697 -13.5697 -13.4772 -13.4772 -13.4461 -13.4461 -13.1853 -13.1853 -13.0256 -13.0256 -12.9864 -12.9864 -12.7799 -12.7799 11.9540 11.9540 12.7668 12.7668 13.8706 13.8706 14.9856 14.9856 16.2085 16.2085 16.9730 16.9730 18.1565 18.1565 18.7591 18.7591 19.1636 19.1636 19.5422 19.5422 19.6638 19.6638 19.9541 19.9541 20.4303 20.4303 20.8888 20.8888 21.8750 21.8750 22.6549 22.6549 23.1133 23.1133 24.5553 24.5553 25.5306 25.5306 26.6526 26.6526 27.7058 27.7058 28.0240 28.0240 28.3530 28.3530 28.6397 28.6397 29.0571 29.0571 29.3413 29.3413 29.4875 29.4875 29.6400 29.6400 29.7887 29.7887 32.1421 32.1422 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0833 0.5292 0.0961 ( 3117 PWs) bands (ev): -53.8636 -53.8636 -53.8561 -53.8561 -53.8232 -53.8232 -53.8157 -53.8157 -24.0188 -24.0188 -23.9993 -23.9993 -23.9294 -23.9294 -23.9108 -23.9108 -13.6098 -13.6098 -13.5725 -13.5725 -13.4841 -13.4841 -13.4613 -13.4613 -13.1598 -13.1598 -13.0907 -13.0907 -12.9029 -12.9029 -12.8138 -12.8138 12.0939 12.0939 12.4654 12.4654 14.2691 14.2691 14.8208 14.8208 16.2288 16.2288 16.6057 16.6057 18.5095 18.5095 19.0093 19.0093 19.1913 19.1913 19.3085 19.3085 19.4650 19.4650 19.6617 19.6617 20.7898 20.7898 21.2995 21.2995 21.8040 21.8040 22.3782 22.3782 23.2721 23.2721 23.9488 23.9488 25.9071 25.9071 26.6041 26.6041 27.6971 27.6971 27.8991 27.8991 28.4905 28.4905 28.8720 28.8720 29.0812 29.0812 29.3995 29.3995 29.5060 29.5060 29.6227 29.6227 29.9878 29.9878 30.7991 30.7991 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 3108 PWs) bands (ev): -53.8963 -53.8963 -53.8645 -53.8645 -53.8582 -53.8582 -53.8261 -53.8261 -23.9920 -23.9920 -23.9045 -23.9045 -23.8985 -23.8985 -23.8138 -23.8138 -13.5978 -13.5978 -13.3319 -13.3319 -13.2885 -13.2885 -13.1704 -13.1704 -13.0378 -13.0378 -13.0040 -13.0040 -12.9184 -12.9184 -12.7283 -12.7283 11.7472 11.7472 12.3512 12.3512 13.1641 13.1641 13.5332 13.5332 17.6814 17.6814 18.1118 18.1118 18.2944 18.2944 18.8164 18.8164 19.5757 19.5757 19.6231 19.6231 19.7306 19.7306 20.0227 20.0227 20.3859 20.3859 21.2298 21.2298 21.7656 21.7656 21.8609 21.8609 23.5283 23.5283 23.7664 23.7664 24.3228 24.3228 24.6072 24.6072 26.6370 26.6370 26.7863 26.7863 27.6538 27.6538 28.0182 28.0182 28.3353 28.3353 28.6582 28.6582 29.4837 29.4837 29.6953 29.6953 30.4824 30.4824 30.8415 30.8415 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 0.0000 0.0000 0.0000 0.0000 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 0.0961 ( 3115 PWs) bands (ev): -53.8917 -53.8917 -53.8791 -53.8791 -53.8435 -53.8435 -53.8308 -53.8308 -23.9797 -23.9797 -23.9464 -23.9464 -23.8573 -23.8573 -23.8255 -23.8255 -13.5557 -13.5557 -13.4426 -13.4426 -13.2297 -13.2297 -13.1870 -13.1870 -13.0312 -13.0312 -12.9832 -12.9832 -12.8763 -12.8763 -12.7716 -12.7716 11.8671 11.8671 12.1558 12.1558 13.2943 13.2943 13.4804 13.4804 17.6918 17.6918 17.9039 17.9039 18.4556 18.4556 18.7907 18.7907 19.6353 19.6353 19.6831 19.6831 19.8929 19.8929 20.0339 20.0339 20.4873 20.4873 20.9203 20.9203 21.7211 21.7211 21.8162 21.8162 23.2194 23.2194 23.2976 23.2976 25.2441 25.2441 25.3517 25.3517 26.2609 26.2609 26.4528 26.4528 27.5382 27.5382 27.7482 27.7482 28.6257 28.6257 28.8399 28.8399 29.3274 29.3274 29.4482 29.4482 30.3106 30.3106 30.6302 30.6302 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 0.0002 0.0002 0.0000 0.0000 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 0.3849-0.0000 ( 3115 PWs) bands (ev): -53.8797 -53.8797 -53.8558 -53.8558 -53.8419 -53.8419 -53.8177 -53.8177 -24.0135 -24.0135 -23.9460 -23.9460 -23.9284 -23.9284 -23.8629 -23.8629 -13.6012 -13.6012 -13.4364 -13.4364 -13.3667 -13.3667 -13.3157 -13.3157 -13.1479 -13.1479 -13.0492 -13.0492 -12.9881 -12.9881 -12.7797 -12.7797 12.3692 12.3692 12.6925 12.6925 13.4321 13.4321 13.6738 13.6738 17.5079 17.5079 17.8001 17.8001 18.3610 18.3610 19.0011 19.0011 19.2225 19.2225 19.2754 19.2754 19.4485 19.4485 19.9553 19.9553 20.0892 20.0892 21.0521 21.0521 21.4999 21.4999 22.0368 22.0368 23.2846 23.2846 24.0917 24.0917 24.7604 24.7604 25.5272 25.5272 27.3183 27.3183 27.4454 27.4454 27.8402 27.8402 28.4976 28.4976 28.7505 28.7505 29.0245 29.0245 29.5218 29.5218 29.6476 29.6476 30.8106 30.8107 31.1182 31.1182 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 0.9996 0.9996 0.1703 0.1703 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.0961 ( 3113 PWs) bands (ev): -53.8759 -53.8759 -53.8655 -53.8655 -53.8321 -53.8321 -53.8216 -53.8216 -24.0032 -24.0032 -23.9758 -23.9758 -23.8991 -23.8991 -23.8727 -23.8727 -13.5697 -13.5697 -13.4844 -13.4844 -13.3588 -13.3588 -13.3285 -13.3285 -13.1358 -13.1358 -13.0685 -13.0685 -12.9212 -12.9212 -12.8179 -12.8179 12.4419 12.4419 12.6017 12.6017 13.4843 13.4843 13.6389 13.6389 17.5232 17.5232 17.6644 17.6644 18.5135 18.5135 18.8178 18.8178 19.2992 19.2992 19.3567 19.3567 19.6460 19.6460 19.8742 19.8742 20.2170 20.2170 20.7051 20.7051 21.6009 21.6009 21.8801 21.8801 23.4376 23.4376 23.8661 23.8661 25.1668 25.1668 25.9840 25.9840 26.5452 26.5452 27.1730 27.1730 28.0445 28.0445 28.3522 28.3522 28.9602 28.9602 29.1529 29.1529 29.5336 29.5336 29.6508 29.6508 30.7608 30.7608 31.0298 31.0298 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 0.0000 0.0000 0.0000 0.0000 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 ( 3109 PWs) bands (ev): -53.8665 -53.8665 -53.8506 -53.8506 -53.8287 -53.8287 -53.8127 -53.8127 -24.0261 -24.0261 -23.9822 -23.9822 -23.9446 -23.9446 -23.9021 -23.9021 -13.6093 -13.6093 -13.5147 -13.5147 -13.4430 -13.4430 -13.4087 -13.4087 -13.2231 -13.2231 -13.0868 -13.0868 -13.0110 -13.0110 -12.8239 -12.8239 12.3399 12.3399 12.8751 12.8751 13.9373 13.9373 14.3003 14.3003 16.7858 16.7858 17.4505 17.4505 18.1784 18.1784 18.9442 18.9442 19.1200 19.1200 19.2737 19.2737 19.5996 19.5996 19.8866 19.8866 20.0625 20.0625 21.0651 21.0651 21.2277 21.2277 22.2587 22.2587 23.3765 23.3765 24.3819 24.3819 25.7803 25.7803 26.2074 26.2074 27.3843 27.3843 27.6036 27.6036 28.4072 28.4072 28.4797 28.4797 29.0732 29.0732 29.1845 29.1845 29.5366 29.5366 29.6871 29.6871 30.5649 30.5649 31.7800 31.7801 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 0.9482 0.9482 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0961 ( 3116 PWs) bands (ev): -53.8636 -53.8636 -53.8561 -53.8561 -53.8232 -53.8232 -53.8157 -53.8157 -24.0186 -24.0186 -23.9985 -23.9985 -23.9287 -23.9287 -23.9094 -23.9094 -13.5907 -13.5907 -13.5229 -13.5229 -13.4550 -13.4550 -13.4228 -13.4228 -13.2040 -13.2040 -13.1210 -13.1210 -12.9485 -12.9485 -12.8559 -12.8559 12.4445 12.4445 12.7032 12.7032 14.0629 14.0629 14.2747 14.2747 16.8618 16.8618 17.1536 17.1536 18.4434 18.4434 18.8476 18.8476 19.0698 19.0698 19.3207 19.3207 19.5348 19.5348 19.6727 19.6727 20.5192 20.5192 20.9766 20.9766 21.3954 21.3954 21.9698 21.9698 23.6225 23.6225 24.1541 24.1541 25.8059 25.8059 26.1698 26.1698 27.2636 27.2636 27.5851 27.5851 28.4776 28.4776 28.7116 28.7116 28.9904 28.9904 29.2957 29.2957 29.5118 29.5118 29.6709 29.6709 30.6287 30.6287 31.1864 31.1864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 3118 PWs) bands (ev): -53.8610 -53.8610 -53.8493 -53.8493 -53.8233 -53.8233 -53.8116 -53.8116 -24.0289 -24.0289 -23.9976 -23.9976 -23.9485 -23.9485 -23.9185 -23.9185 -13.6158 -13.6158 -13.5420 -13.5420 -13.4760 -13.4760 -13.4383 -13.4383 -13.2485 -13.2485 -13.1031 -13.1031 -13.0122 -13.0122 -12.8425 -12.8425 12.2713 12.2713 12.9256 12.9256 14.0773 14.0773 14.9095 14.9095 16.1663 16.1663 17.4438 17.4438 18.0678 18.0678 18.8955 18.8955 19.1132 19.1132 19.2424 19.2424 19.6226 19.6226 19.8523 19.8523 20.0229 20.0229 20.8768 20.8768 21.4652 21.4652 22.4121 22.4121 23.4661 23.4661 24.6123 24.6123 26.2912 26.2912 26.3845 26.3845 27.4898 27.4898 27.9240 27.9240 28.0197 28.0197 28.5840 28.5840 28.9639 28.9639 29.0957 29.0957 29.5128 29.5128 29.8174 29.8174 30.6695 30.6695 31.9742 31.9742 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 0.0078 0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.0961 ( 3114 PWs) bands (ev): -53.8586 -53.8586 -53.8530 -53.8530 -53.8195 -53.8195 -53.8139 -53.8139 -24.0230 -24.0230 -24.0079 -24.0079 -23.9386 -23.9386 -23.9240 -23.9240 -13.6032 -13.6032 -13.5366 -13.5366 -13.4920 -13.4920 -13.4545 -13.4545 -13.2262 -13.2262 -13.1377 -13.1377 -12.9572 -12.9572 -12.8711 -12.8711 12.3920 12.3920 12.7023 12.7023 14.3315 14.3315 14.7617 14.7617 16.3788 16.3788 16.9505 16.9505 18.3868 18.3868 18.8467 18.8467 18.9995 18.9995 19.3164 19.3164 19.4270 19.4270 19.6262 19.6262 20.6645 20.6645 21.1710 21.1710 21.3575 21.3575 22.0544 22.0544 23.6613 23.6613 24.2148 24.2148 26.3465 26.3465 26.4494 26.4494 27.5272 27.5272 27.7212 27.7212 28.3460 28.3460 28.6916 28.6916 28.7426 28.7426 29.3028 29.3028 29.4902 29.4902 29.9233 29.9233 30.6043 30.6043 31.0710 31.0710 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330-0.0000 ( 3110 PWs) bands (ev): -53.8665 -53.8665 -53.8506 -53.8506 -53.8287 -53.8287 -53.8126 -53.8126 -24.0260 -24.0260 -23.9816 -23.9816 -23.9445 -23.9445 -23.9015 -23.9015 -13.5986 -13.5986 -13.4836 -13.4836 -13.4145 -13.4145 -13.3986 -13.3986 -13.2395 -13.2395 -13.1265 -13.1265 -13.0234 -13.0234 -12.8488 -12.8488 12.6572 12.6572 12.9313 12.9313 13.7437 13.7437 14.1031 14.1031 17.1107 17.1107 17.8060 17.8060 18.2742 18.2742 18.8158 18.8158 18.8794 18.8794 19.3761 19.3761 19.6151 19.6151 19.6249 19.6249 20.1167 20.1167 20.5345 20.5345 21.4442 21.4442 22.1243 22.1243 23.4603 23.4603 24.4505 24.4505 25.3367 25.3367 26.0231 26.0231 27.4274 27.4274 27.5926 27.5926 28.3106 28.3106 28.5723 28.5723 28.9409 28.9409 29.1055 29.1055 29.5720 29.5720 29.8480 29.8480 31.4115 31.4115 31.5408 31.5408 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 0.4352 0.4352 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.0961 ( 3097 PWs) bands (ev): -53.8635 -53.8635 -53.8560 -53.8560 -53.8231 -53.8231 -53.8156 -53.8156 -24.0183 -24.0183 -23.9981 -23.9981 -23.9282 -23.9282 -23.9087 -23.9087 -13.5781 -13.5781 -13.4928 -13.4928 -13.4380 -13.4380 -13.4047 -13.4047 -13.2299 -13.2299 -13.1357 -13.1357 -12.9747 -12.9747 -12.8791 -12.8791 12.7173 12.7173 12.8547 12.8547 13.8162 13.8162 14.0435 14.0435 17.2177 17.2177 17.5345 17.5345 18.4750 18.4750 18.6839 18.6839 19.1193 19.1193 19.3764 19.3764 19.5703 19.5703 19.5961 19.5961 20.1149 20.1149 20.3243 20.3243 21.6461 21.6461 21.9857 21.9857 23.8013 23.8013 24.5747 24.5747 24.9893 24.9893 25.9174 25.9174 27.0498 27.0498 27.7983 27.7983 28.5077 28.5077 28.6922 28.6922 28.9522 28.9522 29.1133 29.1133 29.5347 29.5347 29.7391 29.7391 31.4695 31.4696 31.6053 31.6053 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.5292-0.0000 ( 3086 PWs) bands (ev): -53.8572 -53.8572 -53.8490 -53.8490 -53.8195 -53.8195 -53.8112 -53.8112 -24.0291 -24.0291 -24.0063 -24.0063 -23.9495 -23.9495 -23.9275 -23.9275 -13.6094 -13.6094 -13.4884 -13.4884 -13.4588 -13.4588 -13.4130 -13.4130 -13.3089 -13.3089 -13.1844 -13.1844 -13.0277 -13.0277 -12.9007 -12.9007 12.7117 12.7117 13.0550 13.0550 14.0624 14.0624 14.4224 14.4224 16.8302 16.8302 17.9344 17.9344 18.0781 18.0781 18.6436 18.6436 18.7957 18.7957 19.1520 19.1520 19.4280 19.4280 19.8155 19.8155 20.0742 20.0742 20.6339 20.6339 21.3829 21.3829 22.1463 22.1463 23.7356 23.7356 24.9087 24.9087 26.0836 26.0836 26.4323 26.4323 27.1935 27.1935 27.5249 27.5249 27.7948 27.7948 28.2967 28.2967 28.3964 28.3964 29.0434 29.0434 29.5219 29.5219 30.3377 30.3377 31.8435 31.8435 32.1103 32.1103 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.5292 0.0961 ( 3095 PWs) bands (ev): -53.8555 -53.8555 -53.8514 -53.8514 -53.8171 -53.8171 -53.8130 -53.8130 -24.0246 -24.0246 -24.0131 -24.0131 -23.9430 -23.9430 -23.9318 -23.9318 -13.5932 -13.5932 -13.4886 -13.4886 -13.4767 -13.4767 -13.4328 -13.4328 -13.2962 -13.2962 -13.1790 -13.1790 -13.0038 -13.0038 -12.9214 -12.9214 12.7843 12.7843 12.9576 12.9576 14.1260 14.1260 14.3853 14.3853 16.9933 16.9933 17.4619 17.4619 18.3773 18.3773 18.5589 18.5589 18.8668 18.8668 19.1238 19.1238 19.4966 19.4966 19.6871 19.6871 20.2446 20.2446 20.5187 20.5187 21.6067 21.6067 21.9914 21.9914 24.0362 24.0362 24.7253 24.7253 25.6964 25.6964 26.2417 26.2417 27.1577 27.1577 27.6165 27.6165 28.1106 28.1106 28.5041 28.5041 28.6287 28.6287 29.1190 29.1190 29.4048 29.4048 29.9501 29.9501 31.8108 31.8108 32.1026 32.1026 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 3102 PWs) bands (ev): -53.8512 -53.8512 -53.8512 -53.8512 -53.8135 -53.8135 -53.8135 -53.8135 -24.0247 -24.0247 -24.0206 -24.0206 -23.9464 -23.9464 -23.9418 -23.9418 -13.6127 -13.6127 -13.4792 -13.4792 -13.4225 -13.4225 -13.4012 -13.4012 -13.3714 -13.3714 -13.2388 -13.2388 -13.0254 -13.0254 -12.9416 -12.9416 12.9491 12.9491 13.1274 13.1274 14.0605 14.0605 14.3018 14.3018 17.4151 17.4151 17.7511 17.7511 18.2447 18.2447 18.2938 18.2938 18.6258 18.6258 18.8510 18.8510 19.8433 19.8433 19.9125 19.9125 19.9165 19.9165 20.2515 20.2515 21.7678 21.7678 21.8468 21.8468 23.9738 23.9738 25.6038 25.6038 26.0383 26.0383 26.2894 26.2894 27.2757 27.2757 27.4750 27.4750 27.5172 27.5172 27.6524 27.6524 27.6988 27.6988 29.1982 29.1982 29.4416 29.4416 30.7012 30.7012 32.3880 32.3880 32.9553 32.9553 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 0.0228 0.0228 0.0010 0.0010 0.0000 0.0000 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 0.0961 ( 3078 PWs) bands (ev): -53.8511 -53.8511 -53.8511 -53.8511 -53.8134 -53.8134 -53.8134 -53.8134 -24.0247 -24.0247 -24.0205 -24.0205 -23.9463 -23.9463 -23.9417 -23.9417 -13.5951 -13.5951 -13.4959 -13.4959 -13.4308 -13.4308 -13.4224 -13.4224 -13.3650 -13.3650 -13.2064 -13.2064 -13.0253 -13.0253 -12.9511 -12.9511 12.9891 12.9891 13.0849 13.0849 14.0644 14.0644 14.3111 14.3111 17.3905 17.3905 17.6372 17.6372 18.2598 18.2598 18.3420 18.3420 18.7158 18.7158 18.8464 18.8464 19.8299 19.8299 19.9038 19.9038 19.9313 19.9313 20.2030 20.2030 21.8012 21.8012 21.8918 21.8918 24.3000 24.3000 25.1486 25.1486 26.0149 26.0149 26.2292 26.2292 26.6961 26.6961 26.7917 26.7917 28.1947 28.1947 28.3440 28.3440 28.5240 28.5240 29.1066 29.1066 29.3626 29.3626 29.9666 29.9666 32.5116 32.5116 32.5349 32.5349 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 0.0000 0.0000 0.0000 0.0000 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 27.4238 ev ! total energy = -762.78235485 Ry Harris-Foulkes estimate = -762.78235485 Ry estimated scf accuracy < 7.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -24.30884673 Ry hartree contribution = 75.45131518 Ry xc contribution = -179.70230983 Ry ewald contribution = -634.22236855 Ry smearing contrib. (-TS) = -0.00014491 Ry convergence has been achieved in 9 iterations Writing output data file ReC.save init_run : 2.20s CPU 2.60s WALL ( 1 calls) electrons : 56.69s CPU 58.40s WALL ( 1 calls) Called by init_run: wfcinit : 1.99s CPU 2.18s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 49.17s CPU 50.42s WALL ( 9 calls) sum_band : 6.98s CPU 7.12s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.01s CPU 0.02s WALL ( 10 calls) newd : 0.53s CPU 0.54s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.13s WALL ( 722 calls) cegterg : 47.50s CPU 48.20s WALL ( 342 calls) Called by sum_band: sum_band:bec : 1.84s CPU 1.77s WALL ( 342 calls) addusdens : 0.18s CPU 0.18s WALL ( 9 calls) Called by *egterg: h_psi : 26.12s CPU 26.61s WALL ( 1177 calls) s_psi : 5.10s CPU 4.98s WALL ( 1177 calls) g_psi : 0.03s CPU 0.05s WALL ( 797 calls) cdiaghg : 12.84s CPU 13.02s WALL ( 1139 calls) cegterg:over : 1.78s CPU 1.86s WALL ( 797 calls) cegterg:upda : 1.22s CPU 1.15s WALL ( 797 calls) cegterg:last : 0.55s CPU 0.56s WALL ( 342 calls) cdiaghg:chol : 0.76s CPU 0.77s WALL ( 1139 calls) cdiaghg:inve : 0.64s CPU 0.56s WALL ( 1139 calls) cdiaghg:para : 0.86s CPU 0.93s WALL ( 2278 calls) Called by h_psi: h_psi:vloc : 20.23s CPU 20.66s WALL ( 1177 calls) h_psi:vnl : 5.82s CPU 5.86s WALL ( 1177 calls) add_vuspsi : 3.21s CPU 3.17s WALL ( 1177 calls) General routines calbec : 3.56s CPU 3.65s WALL ( 1519 calls) fft : 0.04s CPU 0.05s WALL ( 294 calls) ffts : 0.01s CPU 0.01s WALL ( 76 calls) fftw : 22.60s CPU 23.24s WALL ( 395608 calls) interpolate : 0.02s CPU 0.02s WALL ( 76 calls) Parallel routines fft_scatter : 8.91s CPU 9.26s WALL ( 395978 calls) PWSCF : 1m 2.54s CPU 1m 6.95s WALL This run was terminated on: 17:26:34 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=